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DOE OSTI2018

Materials Data on Sr3Ca5Fe5Co3O20 by Materials Project

Sr3Ca5Fe5Co3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.65–2.41 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.68–2.29 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.28 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.64–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.61–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.64–2.62 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.46 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.87–2.42 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.43 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.96 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.99 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.57–2.11 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.58–2.24 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.58–2.12 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.53–2.19 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.52–2.14 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–3.00 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.94 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.54–2.96 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.51–2.92 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.89 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.78–2.40 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.75–2.30 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.79–2.42 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.84–2.42 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.41 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.80–2.76 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.81–2.93 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.82–2.97 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.73–2.89 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.84–3.00 Å. There are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the third Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.99 Å. In the fourth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.71 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.68 Å. In the seventh Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.59 Å. In the eighth Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.54 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.60 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.61 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.48 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.49 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.17 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.45 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (2.00 Å) Fe–O bond length. In the nineteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. In the twentieth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.95–2.24 Å. In the third Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the fifth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.95–2.16 Å. In the sixth Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. In the seventh Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. In the eighth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the ninth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–1.99 Å. In the tenth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–1.99 Å. In the eleventh Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (2.02 Å) Co–O bond length. In the twelfth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–1.97 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Fe3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Co3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co3

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on BaSr7Fe6(CoO10)2 by Materials Project

BaSr7Fe6(CoO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Ba–Fe bond length is 2.75 Å. The Ba–Co bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.25–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.27–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Ba–Fe bond length is 2.77 Å. The Ba–Co bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.27–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ba–Fe bond length is 2.51 Å. The Ba–Co bond length is 2.39 Å. There are a spread of Ba–O bond distances ranging from 2.45–3.08 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.13–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.10–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.16–2.89 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.86 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.16–2.91 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.93 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.13–2.95 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.13–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.11–2.97 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.49 Å. The Sr–Co bond length is 2.39 Å. There are a spread of Sr–O bond distances ranging from 2.32–3.01 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.45 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–2.97 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.30–2.97 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.52 Å. The Sr–Co bond length is 2.36 Å. There are a spread of Sr–O bond distances ranging from 2.35–2.99 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.46 Å. The Sr–Co bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.29–3.01 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.54 Å. The Sr–Co bond length is 2.32 Å. There are a spread of Sr–O bond distances ranging from 2.35–2.96 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.43 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.32–2.95 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Fe3+ and five O2- atoms. The Sr–Fe bond length is 2.31 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.95 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.50 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.97 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.48 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.27–3.00 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.48 Å. The Sr–Co bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.96 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.30 Å) and one longer (2.47 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.01 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.47 Å. The Sr–Co bond length is 2.27 Å. There are a spread of Sr–O bond distances ranging from 2.31–2.99 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.46 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.96 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.46 Å. The Sr–Co bond length is 2.32 Å. There are a spread of Sr–O bond distances ranging from 2.22–3.03 Å. There are twenty-four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.63 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.64 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.58 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the sixth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.59 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.60 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.57 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.62 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.61 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.61 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.60 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.62 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.63 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.58 Å. In the nineteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.64 Å. In the twentieth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.60 Å. In the twenty-first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.63 Å. In the twenty-second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.58 Å. In the twenty-third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.62 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.62 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.40 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.69 Å. In the third Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.60 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.57 Å. In the fifth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.67 Å. In the sixth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.17 Å. In the seventh Co3+ site, Co3+ is bonded in a distorted rect

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr3Ca5Mn3(FeO4)5 by Materials Project

Sr3Ca5Mn3(FeO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.66–2.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.70–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.64–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.62–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.66–3.01 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.86 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.48 Å. In the tenth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.96–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.81–2.83 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.92 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.59–2.17 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.35 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.26 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.39 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.54–2.19 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.48 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.57–3.05 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.55–2.54 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.54–3.00 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.79–2.41 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.76–2.42 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.75 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.98 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.88–2.49 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.75–2.94 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.78 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.80–2.92 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.73–2.91 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.92 Å. There are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.72 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.62 Å. In the third Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.71 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.66 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.59 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.25 Å) Mn–O bond lengths. In the eighth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.53 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.26 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.59 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.08 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. There are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the eighth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the ninth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.00 Å. In the tenth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.98 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–1.98 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.99 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.98 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.78–2.00 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–1.99 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.73 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.98 Å) Fe–O bond length. In the nineteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.94 Å) and one longer (2.71 Å) Fe–O bond lengths. In the twentieth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.48 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and one O2- atom. The O–O bond length is 2.01 Å. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two F

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co5Cu3O20 by Materials Project

Sr6Ca2Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.86–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.63 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.74 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.85 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.92 Å. In the eighth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–2.69 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.00–2.77 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.86–2.69 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.32 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–2.39 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.17 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.69–2.49 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.46 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.49 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–2.92 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–3.08 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.90 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.79–2.53 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–2.90 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.73–2.45 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.77–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.77–2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.78–2.29 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.82–2.80 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.28 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.26 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.68–2.93 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the third Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.10 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.12 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.02 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.09 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.11 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–2.02 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.95 Å) Co–O bond length. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.35 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.88 Å. In the third Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.87 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.28 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. In the seventh Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.72 Å. In the ninth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.72 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.73 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Cu–O bond length. In the twelfth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.63 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.02 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.23 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 1.97 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.07 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Co+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Co+3.60+ and one O2- atom. The O–O bond length is 2.05 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co+3.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two Sr2+ and two Co+3.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ca33In4P28Pb3O112 by Materials Project

Ca33In4Pb3P28O112 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.72 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.79 Å. In the sixteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.76 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the nineteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the twentieth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. In the twenty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the twenty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the twenty-third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. In the twenty-fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the twenty-fifth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.03 Å. In the twenty-sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.02 Å. In the twenty-seventh Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.03 Å. In the twenty-eighth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.03 Å. In the twenty-ninth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.03 Å. In the thirtieth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–3.03 Å. In the thirty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the thirty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.80 Å. In the thirty-third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.04 Å. There are four inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.20 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.20 Å. In the third In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) In–O bond lengths. In the fourth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.82 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. In the third Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are twenty-eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twenty-second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr21Hg109 by Materials Project

Sr21Hg109 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.36–3.72 Å. In the second Sr site, Sr is bonded in a distorted cuboctahedral geometry to twelve Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.38–3.65 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.36–3.84 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.83 Å. In the fifth Sr site, Sr is bonded in a 2-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.82 Å. In the sixth Sr site, Sr is bonded in a 2-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.39–3.80 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.37–3.73 Å. In the eighth Sr site, Sr is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.39–3.69 Å. In the ninth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.39–3.84 Å. In the tenth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.36–3.81 Å. In the eleventh Sr site, Sr is bonded in a 5-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.64 Å. In the twelfth Sr site, Sr is bonded in a 5-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the thirteenth Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.35–3.97 Å. In the fourteenth Sr site, Sr is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.29–3.94 Å. In the fifteenth Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.35–3.79 Å. In the sixteenth Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.79 Å. In the seventeenth Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.77 Å. In the eighteenth Sr site, Sr is bonded in a 11-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.75 Å. In the nineteenth Sr site, Sr is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.77 Å. In the twentieth Sr site, Sr is bonded in a 5-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.37–4.00 Å. In the twenty-first Sr site, Sr is bonded in a 5-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.37–3.64 Å. There are one hundred and nine inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.40 Å. In the second Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.04–3.25 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.94–3.22 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.94–3.26 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.27 Å. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to three Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.36 Å. In the eighth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.04–3.28 Å. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.19 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.32 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.22 Å. In the twelfth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.36 Å. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.33 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.35 Å. In the fifteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.04–3.43 Å. In the sixteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.28 Å. In the seventeenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.23 Å. In the eighteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.23 Å. In the nineteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.21–3.39 Å. In the twentieth Hg site, Hg is bonded in a 3-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.38 Å. In the twenty-first Hg site, Hg is bonded in a 4-coordinate geometry to three Sr and two Hg atoms. The Hg–Hg bond length is 3.33 Å. In the twenty-second Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and two Hg atoms. The Hg–Hg bond length is 3.31 Å. In the twenty-third Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and three Hg atoms. There are one shorter (3.24 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the twenty-fourth Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and three Hg atoms. There are one shorter (3.22 Å) and one longer (3.32 Å) Hg–Hg bond lengths. In the twenty-fifth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.39 Å. In the twenty-sixth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.36 Å. In the twenty-seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and two Hg atoms. The Hg–Hg bond length is 3.31 Å. In the twenty-eighth Hg site, Hg is bonded in a 2-coordinate geometry to two Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.39 Å. In the twenty-ninth Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and three Hg atoms. There are one shorter (3.23 Å) and one longer (3.33 Å) Hg–Hg bond lengths. In the thirtieth Hg site, Hg is bonded in a 1-coordinate geometry to two Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.22–3.43 Å. In the thirty-first Hg site, Hg is bonded in a 9-coordinate geometry to four Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.14 Å. In the thirty-second Hg site, Hg is bonded in a 9-coordinate geometry to four Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.16 Å. In the thirty-third Hg site, Hg is bonded in a 6-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.28 Å. In the thirty-fourth Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.26 Å. In the thirty-fifth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.29 Å. In the thirty-sixth Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.04–3.31 Å. In the thirty-seventh Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.35 Å. In the thirty-eighth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.04–3.18 Å. In the thirty-ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.26 Å. In the fortieth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.22 Å. In the forty-first Hg site, Hg is bonded in a 9-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.26 Å. In the forty-second Hg site, Hg is bonded in a 11-coordinate geometry to three Sr and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.29 Å. In the forty-third Hg site, Hg is bonded in a 3-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.14 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the forty-fourth Hg site, Hg is bonded in a 3-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.20–3.31 Å. In the forty-fifth Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.22 Å. In the forty-sixth Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.23 Å. In the forty-seventh Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are one shorter (3.12 Å) and one longer (3.30 Å) Hg–Hg bond lengths. In the forty-eighth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and three Hg atoms. There are one shorter (3.10 Å) and one longer (3.23 Å) Hg–Hg bond lengths. In the forty-ninth Hg site, Hg is bonded in a 3-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.17 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the fiftieth Hg site, Hg is bonded in a 3-coordinate geometry to three Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.26 Å. In the fifty-first Hg site, Hg is bonded in a 2-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the fifty-second Hg site, Hg is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ca7MgTiMn7O20 by Materials Project

Ca7MgTiMn7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Ti4+, one Mn+2.86+, and five O2- atoms. The Ca–Ti bond length is 2.26 Å. The Ca–Mn bond length is 2.31 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.50 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.18 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.16 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.35 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.36–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.22 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–3.00 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–3.00 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.16–2.61 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–3.06 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Ti4+, one Mn+2.86+, and seven O2- atoms. The Ca–Ti bond length is 2.22 Å. The Ca–Mn bond length is 2.34 Å. There are a spread of Ca–O bond distances ranging from 2.32–3.05 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.59 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.92 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.02–2.95 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.93–2.48 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.66 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Mn+2.86+ and four O2- atoms. The Ca–Mn bond length is 2.43 Å. There are a spread of Ca–O bond distances ranging from 1.82–2.37 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.95–2.94 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.06–2.87 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Mn+2.86+ and five O2- atoms. The Ca–Mn bond length is 2.54 Å. There are a spread of Ca–O bond distances ranging from 1.94–2.98 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.76 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.45 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.89 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–2.86 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.84 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.54 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to one Mn+2.86+ and four O2- atoms. The Mg–Mn bond length is 2.19 Å. There are a spread of Mg–O bond distances ranging from 1.92–2.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.01–2.75 Å. In the third Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.29 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 1.93–2.80 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.63–2.73 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.95 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–1.90 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.06–2.35 Å. There are twenty-eight inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.89 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–1.85 Å. In the third Mn+2.86+ site, Mn+2.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–1.91 Å. In the fourth Mn+2.86+ site, Mn+2.86+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.03 Å. In the fifth Mn+2.86+ site, Mn+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.84 Å) Mn–O bond length. In the sixth Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the seventh Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.34 Å. In the eighth Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.22 Å. In the ninth Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.24 Å. In the tenth Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.29 Å. In the eleventh Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.23 Å. In the twelfth Mn+2.86+ site, Mn+2.86+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. In the thirteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.82 Å. In the fourteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.69 Å. In the fifteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the seventeenth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.83 Å. In the eighteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.65 Å. In the nineteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.63 Å. In the twentieth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.10 Å. In the twenty-first Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the twenty-second Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.61 Å. In the twenty-third Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the twenty-fourth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.81 Å. In the twenty-fifth Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the twenty-sixth

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr4Ca4Mn7FeO20 by Materials Project

Sr4Ca4Mn7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.35–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.30–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.42 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.38–2.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–3.02 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.95 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.48 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.37–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.17–2.84 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.71 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.78 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.20–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.81 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.65 Å. There are a spread of Sr–O bond distances ranging from 2.18–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.21–2.80 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.18–2.86 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.47 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.26 Å) and one longer (2.55 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.22–2.95 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.25 Å) and one longer (2.41 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.27–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.24 Å) and one longer (2.45 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.17–2.99 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.41 Å. The Ca–Fe bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.24 Å) and one longer (2.50 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.86 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.24 Å) and one longer (2.48 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.91 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.25 Å) and one longer (2.44 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.07–2.97 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.97 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.94 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.92 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.07–2.92 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.07–2.87 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.94 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–1.92 Å. In the fifth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.92 Å) Mn–O bond length. In the sixth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.56 Å. In the seventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.63 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.57 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to two Sr2+ and five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.68 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.65 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.54 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.58 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.53 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.61 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.51 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.61 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.50 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.57 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.57 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.58 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.59 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.54 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.58 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.53 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.58 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.52 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to fou

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ca7MgCo7CuO20 by Materials Project

Ca7MgCo7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.17 Å. The Ca–Cu bond length is 2.31 Å. There are a spread of Ca–O bond distances ranging from 2.21–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.18 Å. The Ca–Cu bond length is 2.30 Å. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.14 Å) and one longer (2.39 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.34 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.62 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.16 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.99 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.20 Å. The Ca–Cu bond length is 2.30 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.85 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.15 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.15 Å) and one longer (2.38 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.91 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Co+3.14+, one Cu2+, and six O2- atoms. The Ca–Co bond length is 2.23 Å. The Ca–Cu bond length is 2.27 Å. There are a spread of Ca–O bond distances ranging from 2.23–3.01 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.23–2.98 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.13 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Co+3.14+ and four O2- atoms. The Ca–Co bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 1.88–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–2.82 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.02–2.75 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.92–2.50 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.89 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.91 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 1.93–2.95 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.70 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.51 Å. There are a spread of Ca–O bond distances ranging from 1.97–2.93 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.75 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.53 Å. There are a spread of Ca–O bond distances ranging from 1.97–2.81 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.81 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.90 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.85 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.74 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) Mg–Co bond lengths. There are a spread of Mg–O bond distances ranging from 1.99–2.49 Å. In the second Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to one Co+3.14+ and five O2- atoms. The Mg–Co bond length is 2.10 Å. There are a spread of Mg–O bond distances ranging from 2.03–2.64 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.13 Å) and one longer (2.23 Å) Mg–Co bond lengths. There are a spread of Mg–O bond distances ranging from 2.03–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.59–2.30 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.68–1.83 Å. In the second Co+3.14+ site, Co+3.14+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.86 Å. In the third Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.86 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–1.93 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–1.85 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–1.87 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.89 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.42 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.56 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.32 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.37 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.50 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.53 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.58 Å. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.62–2.55 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded in a 1-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.56 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.57 Å. In the twenty-second Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.54 Å. In the twenty-third Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.59 Å. In the twenty-fourth Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Mg2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.56 Å. In the twenty-fifth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.57 Å. In the twenty-sixth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–2.58 Å. In the twenty-seventh Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Mg2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.57 Å. In the twenty-eighth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.51 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La5Sm3Cr6(FeO10)2 by Materials Project

Sm3La5Cr6(FeO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.35 Å) and one longer (2.55 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.27–2.71 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.33 Å. The Sm–Fe bond length is 2.42 Å. There are a spread of Sm–O bond distances ranging from 2.26–2.69 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.34 Å. The Sm–Fe bond length is 2.43 Å. There are a spread of Sm–O bond distances ranging from 2.27–2.73 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.37 Å) and one longer (2.49 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.24–2.81 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) Sm–Cr bond lengths. There are a spread of Sm–O bond distances ranging from 2.32–2.63 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The Sm–Cr bond length is 2.30 Å. The Sm–Fe bond length is 2.50 Å. There are a spread of Sm–O bond distances ranging from 2.36–2.91 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The Sm–Cr bond length is 2.38 Å. The Sm–Fe bond length is 2.45 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.71 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.47 Å. There are a spread of Sm–O bond distances ranging from 2.00–2.28 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.46 Å. There are a spread of Sm–O bond distances ranging from 1.99–2.32 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.47 Å. There are a spread of Sm–O bond distances ranging from 2.00–2.28 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.96–2.50 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to one Cr2+ and four O2- atoms. The Sm–Cr bond length is 2.49 Å. There are a spread of Sm–O bond distances ranging from 1.93–2.33 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.33 Å. The La–Fe bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.34 Å. The La–Fe bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.40–3.13 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to two Cr2+ and six O2- atoms. There are one shorter (2.36 Å) and one longer (2.57 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+, one Fe2+, and five O2- atoms. The La–Cr bond length is 2.37 Å. The La–Fe bond length is 2.48 Å. There are a spread of La–O bond distances ranging from 2.42–2.64 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.38 Å) and one longer (2.56 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.31–2.80 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to one Cr2+, one Fe2+, and six O2- atoms. The La–Cr bond length is 2.39 Å. The La–Fe bond length is 2.46 Å. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. In the seventh La3+ site, La3+ is bonded in a distorted hexagonal bipyramidal geometry to two Cr2+ and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to two Cr2+ and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.53 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Cr2+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) La–Cr bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Cr2+ and four O2- atoms. The La–Cr bond length is 2.45 Å. There are a spread of La–O bond distances ranging from 2.12–2.40 Å. In the eleventh La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and five O2- atoms. The La–Cr bond length is 2.49 Å. There are a spread of La–O bond distances ranging from 2.00–3.03 Å. In the twelfth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.63 Å. There are a spread of La–O bond distances ranging from 2.03–2.66 Å. In the thirteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and five O2- atoms. The La–Fe bond length is 2.62 Å. There are a spread of La–O bond distances ranging from 1.99–2.92 Å. In the fourteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.57 Å. In the fifteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.61 Å. There are a spread of La–O bond distances ranging from 1.97–2.46 Å. In the sixteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and three O2- atoms. The La–Cr bond length is 2.48 Å. There are a spread of La–O bond distances ranging from 2.09–2.33 Å. In the seventeenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.01–2.44 Å. In the eighteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Cr2+ and three O2- atoms. The La–Cr bond length is 2.49 Å. There are a spread of La–O bond distances ranging from 2.08–2.19 Å. In the nineteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.62 Å. There are a spread of La–O bond distances ranging from 2.01–2.54 Å. In the twentieth La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.07–2.17 Å. There are twenty-four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.83–1.95 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.85 Å. In the fourth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.85–1.94 Å. In the fifth Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.82 Å. In the sixth Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–1.85 Å. In the seventh Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.79–1.83 Å. In the eighth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–1.90 Å. In the ninth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to one Sm3+, one La3+, and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.23–2.46 Å. In the tenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.21–2.61 Å. In the eleventh Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.45 Å. In the twelfth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.13–2.34 Å. In the thirteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.49 Å. In the fourteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.18–2.37 Å. In the fifteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.24–2.53 Å. In the sixteenth Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.25 Å. In the seventeenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.13–2.76 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.71 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.83 Å. In the twentieth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.83 Å. In the twenty-first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.85 Å. In the twenty-second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.15–2.78 Å. In the twenty-third Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.16–2.78 Å. In the twenty-fourth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.78 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.69 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+, one La3+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.71 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.69 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to one Sm3+ and four O2- atoms. There

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4VMo7O20 by Materials Project

K4Na4VMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.52 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.48 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.69–2.52 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.50 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.57–3.17 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.66–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.62–3.07 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.76 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.60–3.13 Å. In the tenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.50 Å) K–O bond lengths. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.91–2.55 Å. In the twelfth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.01–2.52 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.85–2.55 Å. In the fourteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.01–3.25 Å. In the fifteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) K–O bond lengths. In the sixteenth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.86–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.25 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.34 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.47–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.49–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (2.16 Å) Na–O bond length. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.81–2.92 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.89 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.88 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.99 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.69 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.71–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.88 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.90–2.81 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.62 Å. In the third V2+ site, V2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.93 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.31 Å) Mo–O bond lengths. In the third Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.40 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.34 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.07 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.08 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.09 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.44 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.61 Å. In the nineteenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.57 Å. In the twentieth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.49 Å. In the twenty-first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.69 Å. In the twenty-second Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.90–2.68 Å. In the twenty-third Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the twenty-fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the twenty-fifth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the twenty-sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the twenty-seventh Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.13 Å. In the twenty-eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.43 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Mo+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+4.29+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+4.29+ and one O2- atom. The O–O bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geome

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La7SmMnFe7O20 by Materials Project

SmLa7MnFe7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) Sm–Fe bond lengths. There are a spread of Sm–O bond distances ranging from 2.34–2.66 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The Sm–Mn bond length is 2.46 Å. The Sm–Fe bond length is 2.31 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.70 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.49 Å) Sm–Fe bond lengths. There are a spread of Sm–O bond distances ranging from 2.36–2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.99–2.39 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted pentagonal bipyramidal geometry to two Fe2+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.43–2.70 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The La–Mn bond length is 2.48 Å. The La–Fe bond length is 2.33 Å. There are a spread of La–O bond distances ranging from 2.48–2.70 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and six O2- atoms. The La–Mn bond length is 2.49 Å. The La–Fe bond length is 2.33 Å. There are a spread of La–O bond distances ranging from 2.44–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.44–2.73 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.51 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.51 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The La–Mn bond length is 2.49 Å. The La–Fe bond length is 2.32 Å. There are a spread of La–O bond distances ranging from 2.47–2.74 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the twelfth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.35 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. In the fourteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.65 Å. There are a spread of La–O bond distances ranging from 2.03–2.54 Å. In the fifteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.66 Å. There are a spread of La–O bond distances ranging from 2.03–2.57 Å. In the sixteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.55 Å. In the seventeenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are three shorter (2.05 Å) and one longer (2.54 Å) La–O bond lengths. In the eighteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.63 Å. There are a spread of La–O bond distances ranging from 2.06–2.49 Å. In the nineteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.99–2.50 Å. In the twentieth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.04–2.50 Å. In the twenty-first La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.59 Å. In the twenty-second La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.02–2.56 Å. In the twenty-third La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and five O2- atoms. The La–Fe bond length is 2.65 Å. There are a spread of La–O bond distances ranging from 2.04–3.02 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.52 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.04–3.01 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.05–2.52 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.04–2.58 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.99–2.52 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.86 Å. In the second Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.86 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.86 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.85 Å. There are twenty-eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.89 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–1.90 Å. In the third Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.91 Å. In the fourth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–1.89 Å. In the fifth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–1.89 Å. In the sixth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Fe–O bond length. In the seventh Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.89 Å. In the eighth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.87 Å) and one longer (1.89 Å) Fe–O bond length. In the ninth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.50 Å. In the tenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.23–2.52 Å. In the eleventh Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to one Sm3+, one La3+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.20–2.47 Å. In the twelfth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.24–2.50 Å. In the thirteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.21–2.48 Å. In the fourteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.24–2.52 Å. In the fifteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.23–2.51 Å. In the seventeenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.76 Å. In the eighteenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.76 Å. In the nineteenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.77 Å. In the twentieth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.77 Å. In the twenty-first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.77 Å. In the twenty-second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.78 Å. In the twenty-third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.78 Å. In the twenty-fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.77 Å. In the twenty-fifth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.76 Å. In the twenty-sixth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.76 Å. In the twenty-s

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr7CaTi8O20 by Materials Project

Sr7CaTi8O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.13 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.19 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.95 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.94 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.87 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.96 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.93 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.19 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.04 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.03 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.10 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 Å. There are thirty-two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the fifth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the sixth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. In the seventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the eighth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the ninth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the tenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the eleventh Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the twelfth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the thirteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the fourteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the fifteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the sixteenth Ti3+ site, Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the seventeenth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.87–1.92 Å. In the eighteenth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.96 Å. In the nineteenth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.93 Å. In the twentieth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the twenty-first Ti3+ site, Ti3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.96 Å. In the twenty-second Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the twenty-third Ti3+ site, Ti3+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. In the twenty-fourth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the twenty-fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Ti–O bond distances ranging from 1.89–1.91 Å. In the twenty-sixth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.96 Å. In the twenty-seventh Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Ti–O bond distances ranging from 1.90–1.95 Å. In the twenty-eighth Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.96 Å. In the twenty-ninth Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–25°. There

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La5Sm3V2Cr6O20 by Materials Project

Sm3La5V2Cr6O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.79 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.68 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.59 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.86 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.88 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.81 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.49 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.76 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.59 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.72 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.64 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.07 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.08 Å. In the seventh La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.82 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. In the ninth La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.87 Å. In the tenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. In the twelfth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.62 Å. In the fourteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.85 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.03 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.03 Å. In the nineteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the twentieth La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.06 Å. There are eight inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the second V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of V–O bond distances ranging from 2.08–2.18 Å. In the third V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of V–O bond distances ranging from 1.92–2.06 Å. In the fourth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the fifth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the sixth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.09–2.15 Å. In the seventh V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. In the eighth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. There are twenty-four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the sixth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the eighth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Cr–O bond distances ranging from 2.05–2.33 Å. In the ninth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Cr–O bond distances ranging from 2.07–2.23 Å. In the tenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the twelfth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the fourteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Cr–O bond distances ranging from 2.04–2.30 Å. In the fifteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Cr–O bond distances ranging from 2.04–2.44 Å. In the sixteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the seventeenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Cr–O bond distances ranging from 2.06–2.33 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.28 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.30

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on K5Na3Ta7NbO20 by Materials Project

K5Na3Ta7NbO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.92 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. In the sixth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the seventh K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.94 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. In the tenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.92 Å. In the twelfth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.94 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.92 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.89 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. In the eighteenth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–3.12 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.62–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.90 Å. In the seventh Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. In the eighth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.09 Å. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the tenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.95 Å. In the eleventh Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–3.07 Å. In the twelfth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.95 Å. There are twenty-eight inequivalent Ta+3.86+ sites. In the first Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.07 Å. In the second Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ta–O bond distances ranging from 2.00–2.08 Å. In the third Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the fourth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ta–O bond distances ranging from 1.99–2.07 Å. In the fifth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one TaO4 trigonal pyramid, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ta–O bond distances ranging from 2.01–2.06 Å. In the sixth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 2.01–2.09 Å. In the seventh Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 2.01–2.06 Å. In the eighth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the ninth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.11 Å. In the tenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the eleventh Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ta–O bond distances ranging from 2.00–2.10 Å. In the twelfth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.16 Å. In the fourteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one TaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the fifteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Ta+3.86+ site, Ta+3.86+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ta–O bond distances ranging from 2.01–2.04 Å. In the seventeenth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.02 Å. In the eighteenth Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form TaO4 trigonal pyramids that share corners with two TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ta–O bond distances ranging from 1.87–1.94 Å. In the nineteenth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the twentieth Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form corner-sharing TaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ta–O bond distances ranging from 1.87–2.01 Å. In the twenty-first Ta+3.86+ site, Ta+3.86+ is bonded to four O2- atoms to form distorted TaO4 trigonal pyramids that share corners with two TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ta–O bond distances ranging from 1.93–1.98 Å. In the twenty-second Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–1.98 Å. In the twenty-third Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.00 Å. In the twenty-fourth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.02 Å. In the twenty-fifth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the twenty-sixth Ta+3.86+ site, Ta+3.86+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–1.97 Å. In the twenty-seventh Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the twenty-eighth Ta+3.86+ site, Ta+3.86+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2B4O9 by Materials Project

Sm2B4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.02 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.79 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.75 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–3.04 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.84 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.87 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.04 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.77 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.76 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.84 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.82 Å. There are forty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. In the eighteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the nineteenth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twentieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the twenty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the twenty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the twenty-eighth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirtieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the thirty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-fourth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the thirty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fortieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. There are ninety inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the nineteenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La7SmTi3V5O20 by Materials Project

SmLa7Ti3V5O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.84 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.76 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.02 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.89 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.91 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.99 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the tenth La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.06 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.89 Å. In the twelfth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the thirteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.01 Å. In the fourteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. In the fifteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.08 Å. In the sixteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the eighteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.03 Å. In the nineteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the twentieth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the twenty-first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the twenty-second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.97 Å. In the twenty-third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.88 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.03 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.91 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.91 Å. There are twelve inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fourth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the sixth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the seventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eighth Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the ninth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the tenth Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the eleventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the twelfth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are twenty inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two TiO6 octahedra, corners with two VO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four TiO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of V–O bond distances ranging from 2.09–2.12 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are four shorter (2.08 Å) and two longer (2.10 Å) V–O bond lengths. In the fifth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the sixth V2+ site, V2+ is bonded to four O2- atoms to form corner-sharing VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the seventh V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.16 Å. In the eighth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.20 Å. In the ninth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.15 Å. In the tenth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the eleventh V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the twelfth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.14 Å. In the thirteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra and a cornercorner with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of V–O bond distances ranging from 2.06–2.14 Å. In the fourteenth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.16 Å. In the fifteenth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.21 Å. In the sixteenth V2+ site, V2+ is bonded in a rectangular see-saw-

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on K57Se34 by Materials Project

K57Se34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-seven inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the second K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.52 Å. In the third K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.86 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.50 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.63 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.29 Å. In the eighth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.23–3.28 Å. In the ninth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.78 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.20–3.76 Å. In the eleventh K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.32–3.73 Å. In the twelfth K site, K is bonded in a trigonal non-coplanar geometry to three Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the thirteenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.24–3.64 Å. In the fourteenth K site, K is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.34 Å. In the fifteenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.27 Å. In the sixteenth K site, K is bonded in a 4-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.30–3.95 Å. In the seventeenth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.18–3.31 Å. In the eighteenth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the nineteenth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.14–3.72 Å. In the twentieth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.90 Å. In the twenty-first K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the twenty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.65 Å. In the twenty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.63 Å. In the twenty-fourth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.27 Å. In the twenty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.75 Å. In the twenty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.67 Å. In the twenty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.83 Å. In the twenty-eighth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.68 Å. In the twenty-ninth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.60 Å. In the thirtieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.70 Å. In the thirty-first K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.23–3.26 Å. In the thirty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.65 Å. In the thirty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.63 Å. In the thirty-fourth K site, K is bonded in a distorted tetrahedral geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the thirty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.71 Å. In the thirty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.61 Å. In the thirty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. In the thirty-eighth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.83 Å. In the thirty-ninth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.61 Å. In the fortieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.70 Å. In the forty-first K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the forty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.64 Å. In the forty-third K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. In the forty-fourth K site, K is bonded in a distorted tetrahedral geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the forty-fifth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.68 Å. In the forty-sixth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.59 Å. In the forty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the forty-eighth K site, K is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.54 Å. In the forty-ninth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.26 Å. In the fiftieth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the fifty-first K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.69 Å. In the fifty-second K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.68 Å. In the fifty-third K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.91 Å. In the fifty-fourth K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.83 Å. In the fifty-fifth K site, K is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of K–Se bond distances ranging from 3.22–3.25 Å. In the fifty-sixth K site, K is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the fifty-seventh K site, K is bonded in a 5-coordinate geometry to six Se atoms. There are a spread of K–Se bond distances ranging from 3.45–3.84 Å. There are thirty-four inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.67 Å. In the second Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the third Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight K atoms. In the fifth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.87 Å. In the sixth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the seventh Se site, Se is bonded in a 8-coordinate geometry to eight K atoms. In the eighth Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the ninth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the tenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the eleventh Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the twelfth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the thirteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the fourteenth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the fifteenth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the sixteenth Se site, Se is bonded in a 7-coordinate geometry to seven K atoms. In the seventeenth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the eighteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the nineteenth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the twentieth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-first Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-second Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the twenty-third Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-fourth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-fifth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-sixth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the twenty-seventh Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. The Se–Se bond length is 2.47 Å. In the twenty-eighth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the twenty-ninth Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the thirtieth Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the thirty-first Se site, Se is bonded in a 10-coordinate geometry to ten K atoms. In the thirty-second Se site, Se is bonded in a 9-coordinate geometry to nine K atoms. In the thirty-third Se site, Se is bonded in a 9-coordinate geometry to eight K and one Se atom. In the thirty-fourth Se site, Se is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗