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Materials Data on Ba4Sr4Co3(CuO4)5 by Materials Project

Ba4Sr4Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.50 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.55 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.53 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.48–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.51 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.36 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.33–3.10 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.56 Å. The Ba–Cu bond length is 2.54 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.59 Å. There are a spread of Ba–O bond distances ranging from 2.41–3.12 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.13 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.55 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.45–3.15 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.01 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.10 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.30–3.08 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.39 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.37–3.09 Å. There are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.48 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.17–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.67 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.23–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.20–3.15 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.60 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.34 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.26–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–3.07 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.33 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.03 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.49 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.15–3.13 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.12–3.00 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.58 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.62 Å. There are a spread of Sr–O bond distances ranging from 2.20–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.22–2.91 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ 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 1.82–2.59 Å. In the second Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.30 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.54 Å. In the fourth Co4+ site, Co4+ 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 1.80–2.20 Å. In the fifth Co4+ site, Co4+ 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 1.80–2.54 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.19 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.52 Å. In the eighth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.46 Å. In the ninth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.15 Å. In the tenth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.22 Å. In the eleventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the twelfth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.25 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.11 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.24 Å. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.27 Å. In the eighth Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.35 Å. In the ninth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the tenth Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. In the eleventh Cu+2.40+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.40 Å. There are a spread of Ba–Si bond distances ranging from 3.19–3.78 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.76 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Ba–Cu bond length is 3.23 Å. There are a spread of Ba–Si bond distances ranging from 3.29–3.55 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 2.94–3.53 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.64 Å. In the sixth Ba site, Ba is bonded to one Cu and seven Si atoms to form distorted corner-sharing BaCuSi7 hexagonal bipyramids. The Ba–Cu bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.26–3.65 Å. In the seventh Ba site, Ba is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.04–3.83 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.22–3.84 Å. Cu is bonded in a 8-coordinate geometry to four Ba and four Si atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.75 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Ba and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Ba, one Cu, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.60 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.66 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to three Ba, one Cu, and two Si atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, one Cu, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to five Ba and two Si atoms to form distorted corner-sharing SiBa5Si2 pentagonal bipyramids. The Si–Si bond length is 2.28 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Ba and three Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.28 Å. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na17CaN6 by Materials Project

Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six NBa5Ca octahedra, edges with two equivalent NBa5Ca octahedra, and faces with two equivalent NaBa5Na7 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Na–Na bond distances ranging from 3.71–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.43 Å. In the second Na site, Na is bonded to seven Na and five Ba atoms to form distorted NaBa5Na7 cuboctahedra that share a cornercorner with one NaBa5Na7 cuboctahedra, corners with five NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, an edgeedge with one NBa5Ca octahedra, and a faceface with one NaBa6Na6 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Na–Na bond distances ranging from 3.66–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.46 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.66–3.91 Å. There are a spread of Na–Ba bond distances ranging from 4.21–4.31 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–4.02 Å. There are a spread of Na–Ba bond distances ranging from 3.98–4.28 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to seven Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.56–4.01 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.37 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are one shorter (3.63 Å) and one longer (3.83 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.01–4.33 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–3.90 Å. There are a spread of Na–Ba bond distances ranging from 4.03–4.28 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. There are one shorter (3.61 Å) and one longer (3.84 Å) Na–Na bond lengths. The Na–Ba bond length is 4.19 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to six Na and two Ba atoms. There are one shorter (4.28 Å) and one longer (4.32 Å) Na–Ba bond lengths. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are two shorter (2.77 Å) and one longer (2.80 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are one shorter (2.77 Å) and two longer (2.79 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.79 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.79–2.81 Å. In the fifth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.50 Å. In the sixth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.52 Å. In the seventh Ba site, Ba is bonded in a single-bond geometry to six Na and one N atom. The Ba–N bond length is 2.51 Å. Ca is bonded in an octahedral geometry to six N atoms. All Ca–N bond lengths are 2.56 Å. There are three inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with four NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa5Na7 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa6Na6 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe2CuF14 by Materials Project

Ba2Fe2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.28 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.34 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.34 Å. In the fourth Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.18 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.16 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.16 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the thirteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fourteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixteenth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the seventeenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the nineteenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-first F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twenty-second F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the twenty-third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-fourth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the twenty-seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-eighth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.64 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent Cu and nine Si atoms. Both Ba–Cu bond lengths are 3.49 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.68 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.64 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.86 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.47–3.99 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.45–3.98 Å. In the eighth Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and ten Si atoms. The Ba–Cu bond length is 3.13 Å. There are a spread of Ba–Si bond distances ranging from 3.32–3.79 Å. Cu is bonded to four Ba and three Si atoms to form distorted corner-sharing CuBa4Si3 pentagonal bipyramids. There are one shorter (2.25 Å) and two longer (2.33 Å) Cu–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to three Ba, one Cu, and three Si atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to five Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.66 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na21CaN6 by Materials Project

Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.61–3.97 Å. Both Na–Ba bond lengths are 4.27 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.81 Å. There are a spread of Na–Ba bond distances ranging from 4.25–4.46 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to five Na and four Ba atoms. The Na–Na bond length is 3.92 Å. There are a spread of Na–Ba bond distances ranging from 4.04–4.17 Å. In the fourth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (3.64 Å) and two longer (3.81 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.03–4.44 Å. In the fifth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (3.55 Å) and two longer (3.81 Å) Na–Na bond lengths. There are four shorter (4.09 Å) and four longer (4.47 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 12-coordinate geometry to eight Na and four Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.95 Å. There are a spread of Na–Ba bond distances ranging from 4.26–4.49 Å. In the seventh Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.15–4.35 Å. In the eighth Na site, Na is bonded in a 10-coordinate geometry to six Na and four Ba atoms. There are two shorter (4.35 Å) and two longer (4.38 Å) Na–Ba bond lengths. In the ninth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. The Na–Na bond length is 3.57 Å. The Na–Ba bond length is 4.17 Å. There are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to seven Na and one N atom. The Ba–N bond length is 2.52 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.83 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to four Na and three N atoms. There are one shorter (2.79 Å) and two longer (2.81 Å) Ba–N bond lengths. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Na and three N atoms. There are two shorter (2.75 Å) and one longer (2.83 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.57 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ge39 by Materials Project

Ba7Ge39 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.45–3.80 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.67 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.46–3.78 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.71 Å. There are twenty-two inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ba and four Ge atoms to form distorted corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.55–2.64 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.60 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.66 Å. In the fifth Ge site, Ge is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the sixth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.61–2.65 Å. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.61 Å. In the ninth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are a spread of Ge–Ge bond distances ranging from 2.56–2.62 Å. In the eleventh Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.55 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the twelfth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourteenth Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 3.08 Å. In the fifteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixteenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge and corner-sharing GeBa3Ge4 hexagonal pyramids. The Ge–Ge bond length is 2.55 Å. In the seventeenth Ge site, Ge is bonded to three Ba and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing GeBa3Ge4 hexagonal pyramids. There are one shorter (2.62 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the eighteenth Ge site, Ge is bonded in a 6-coordinate geometry to two Ba and four Ge atoms. The Ge–Ge bond length is 2.70 Å. In the nineteenth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.65 Å. In the twentieth Ge site, Ge is bonded in a 5-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 3.12 Å. In the twenty-first Ge site, Ge is bonded in a 7-coordinate geometry to two Ba and five Ge atoms. In the twenty-second Ge site, Ge is bonded in a 6-coordinate geometry to three Ba and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge9O22 by Materials Project

Ba3Ge9O22 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.19 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.84 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the seventh Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.94 Å. In the eighth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the ninth Ge site, Ge is bonded to five O atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.84–1.88 Å. In the tenth Ge site, Ge is bonded to five O atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.83–1.87 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Ge atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ba and two Ge atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Ge atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Ge atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ge atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5La3(GaO4)4 by Materials Project

Ba5La3(GaO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.27 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.33 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.31 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.18 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.89 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.89 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 7–36°. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the fourth O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 4–36°. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one La, and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, and one Ga atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba, one La, and one Ga atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, two La, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiFeO6 by Materials Project

Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.86–2.96 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–3.01 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the eighth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the ninth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the tenth O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the twelfth O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5BiPb4O15 by Materials Project

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaCaY(C2O7)3 by Materials Project

NaBa3CaY(C2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.58 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba, one Y, and one C atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ca, and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba, one Y, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two O atoms. There is one shorter (1.36 Å) and one longer (1.41 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ba, one Ca, and one O atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ba, one Ca, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Si22Au by Materials Project

Ba4AuSi22 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.31–3.48 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Au and fifteen Si atoms. The Ba–Au bond length is 3.56 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.82 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to two equivalent Au and twelve Si atoms. Both Ba–Au bond lengths are 3.62 Å. There are a spread of Ba–Si bond distances ranging from 3.47–3.78 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to one Au and nine Si atoms. The Ba–Au bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.45–3.73 Å. Au is bonded to four Ba and four Si atoms to form AuBa4Si4 tetrahedra that share corners with two equivalent AuBa4Si4 tetrahedra and corners with two equivalent SiBa2Si4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Au–Si bond lengths. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are three shorter (2.40 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.48 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the seventh Si site, Si is bonded in a distorted single-bond geometry to three Ba, one Au, and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. There are two shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Ba and four Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 5-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.34 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to one Ba and four Si atoms. In the thirteenth Si site, Si is bonded to two equivalent Ba and four Si atoms to form distorted SiBa2Si4 tetrahedra that share corners with two equivalent AuBa4Si4 tetrahedra and corners with two equivalent SiBa2Si4 tetrahedra. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to four Ba and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5B20(H2O19)2 by Materials Project

Ba5B20(H2O19)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.91 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 3.04 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. There are ten inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Ba and one O atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ba, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba and two equivalent B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a water-like geometry to one Ba, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the twentieth O site, O is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3Cu5O24 by Materials Project

Ba3Sr5Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OBa2Sr2CoCu octahedra and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventeenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-fourth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(XeF5)4 by Materials Project

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. In the sixth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the seventh Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the eighth Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share a cornercorner with one PF6 octahedra and a faceface with one PF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.76–3.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to six F atoms to form PF6 octahedra that share a cornercorner with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the second P site, P is bonded to six F atoms to form PF6 octahedra that share a faceface with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.61–1.67 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.69 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fourth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Ba atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the seventeenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one P atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirtieth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-first F site, F is bonded in a single-bond geometry to one P atom. In the thirty-second F site, F is bonded in a single-bond geometry to one P atom. In the thirty-third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to one Xe and one Ba atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fortieth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗