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DOE OSTI2020

Materials Data on PrCu6 by Materials Project

PrCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.90–3.38 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.10 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Pr and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.85 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.03 Å. In the fifth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuPr3Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu5Sn by Materials Project

UCu5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Sn atoms. There are six shorter (3.01 Å) and six longer (3.32 Å) U–Cu bond lengths. All U–Sn bond lengths are 3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form distorted CuU3Cu9 cuboctahedra that share corners with fifteen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu9 cuboctahedra, and faces with twenty-one CuU3Cu7Sn2 cuboctahedra. There are six shorter (2.53 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three U, seven Cu, and two equivalent Sn atoms to form CuU3Cu7Sn2 cuboctahedra that share corners with seventeen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu7Sn2 cuboctahedra, and faces with fifteen CuU3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.55 Å. Both Cu–Sn bond lengths are 2.80 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.60 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuU3Cu9 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. All Sn–U bond lengths are 3.35 Å. There are a spread of Sn–Cu bond distances ranging from 2.60–2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7PSe6 by Materials Project

Cu7PSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.70 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.66 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. Both Cu–Se bond lengths are 2.29 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.55 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with five CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fourteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.44 Å. In the seventeenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.64 Å. In the eighteenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.64 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the twentieth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the twenty-first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the twenty-second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Cu–Se bond lengths. In the twenty-fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.63 Å. In the twenty-sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the twenty-seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the twenty-eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with three CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.22–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four CuSe4 tetrahedra and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the eighth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the ninth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P trigonal pyramids that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the sixteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the seventeenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and corners with two SeCu4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the twenty-fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5Cu3O20 by Materials Project

Ba2Sr6Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.71 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Co+3.60+ and six O2- atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.35–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.35–2.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.38 Å. The Ba–Cu bond length is 2.69 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.18 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and eight O2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.39–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.36 Å. There are a spread of Ba–O bond distances ranging from 2.42–2.95 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.84 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.99 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.69 Å. There are a spread of Sr–O bond distances ranging from 2.24–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.38 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.99 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.28–2.88 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.40 Å. There are a spread of Sr–O bond distances ranging from 2.25–2.86 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.51 Å. The Sr–Cu bond length is 2.47 Å. There are a spread of Sr–O bond distances ranging from 2.34–3.10 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.37 Å. The Sr–Cu bond length is 2.43 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.30 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.93 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.32 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.93 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.89 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.86 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.29 Å. The Sr–Cu bond length is 2.42 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.91 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Co+3.60+ and five O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.87 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a 7-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.39 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a 8-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.52 Å. In the third Co+3.60+ site, Co+3.60+ 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 1.80–2.39 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.46 Å. In the fifth Co+3.60+ site, Co+3.60+ 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 1.84–2.50 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.57 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.33 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.42 Å. In the ninth Co+3.60+ site, Co+3.60+ 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 tenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.09 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.10 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.07 Å. In the thirteenth Co+3.60+ site, Co+3.60+ 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 1.90–2.10 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.00 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.46 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.42 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.42 Å. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ 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 1.84–2.47 Å. In the second Cu2+ site, Cu2+ 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 1.82–2.52 Å. In the third Cu2+ site, Cu2+ 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 1.88–2.46 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCu4 by Materials Project

Cu4Ga is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Ga atoms to form CuGa3Cu9 cuboctahedra that share corners with twelve CuGa3Cu9 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.62 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuCu12 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. Ga is bonded to six equivalent Cu and six equivalent Ga atoms to form GaGa6Cu6 cuboctahedra that share corners with six CuCu12 cuboctahedra, corners with six equivalent GaGa6Cu6 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve equivalent CuGa3Cu9 cuboctahedra. All Ga–Ga bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbGaCu by Materials Project

NbCuGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.11 Å. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (3.09 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Nb, two equivalent Cu, and four Ga atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with four equivalent CuNb6Ga2Cu4 cuboctahedra, corners with eight GaNb6Cu6 cuboctahedra, edges with six equivalent CuNb6Ga4Cu2 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with twelve GaNb6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are one shorter (2.48 Å) and three longer (2.49 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Nb, four Cu, and two equivalent Ga atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with eight CuNb6Ga4Cu2 cuboctahedra, corners with ten GaNb6Ga4Cu2 cuboctahedra, edges with two equivalent CuNb6Ga2Cu4 cuboctahedra, edges with four equivalent GaNb6Ga4Cu2 cuboctahedra, faces with eight GaNb6Cu6 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cu atoms to form GaNb6Cu6 cuboctahedra that share corners with four equivalent CuNb6Ga4Cu2 cuboctahedra, corners with fourteen GaNb6Cu6 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with four equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with fourteen CuNb6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cu, and four Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with eight GaNb6Cu6 cuboctahedra, corners with ten CuNb6Ga4Cu2 cuboctahedra, edges with two equivalent GaNb6Ga4Cu2 cuboctahedra, edges with four equivalent CuNb6Ga2Cu4 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with ten GaNb6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.46–2.59 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cu, and four equivalent Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with six GaNb6Cu6 cuboctahedra, corners with twelve CuNb6Ga4Cu2 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with eight equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5SeCl5O4 by Materials Project

Cu5SeO4Cl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.35 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. There are one shorter (2.21 Å) and one longer (2.44 Å) Cu–Cl bond lengths. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to two O2- and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.35 Å) Cu–Cl bond lengths. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.21–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.80+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cu+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu+1.80+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu+1.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cu+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 1.96 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.96 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.96 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu5P2O15 by Materials Project

Cu5ZnP2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two PO4 tetrahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.31 Å. In the fifth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Cu and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in an L-shaped geometry to two Cu atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuCu6 by Materials Project

PuCu6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pu–Cu bond distances ranging from 2.86–3.38 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Pu and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–3.02 Å. In the second Cu site, Cu is bonded to three equivalent Pu and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuPu3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.59 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Pu and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.82 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pu and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.00 Å. In the fifth Cu site, Cu is bonded to three equivalent Pu and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuPu3Cu9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AlCu2)2 by Materials Project

Mg3(Cu2Al)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.12 Å. There are a spread of Mg–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Cu, and four Al atoms. There are one shorter (3.11 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.94–2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.04 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Cu, and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Cu bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.02 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, four equivalent Cu, and two Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with five AlMg6AlCu5 cuboctahedra, corners with thirteen CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six AlMg6AlCu5 cuboctahedra, and faces with twelve CuMg6Al4Cu2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.50 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Al atoms to form CuMg6Al4Cu2 cuboctahedra that share corners with four equivalent AlMg6AlCu5 cuboctahedra, corners with fourteen CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al4Cu2 cuboctahedra, faces with eight CuMg6Al2Cu4 cuboctahedra, and faces with ten AlMg6AlCu5 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded to six Mg, four Cu, and two Al atoms to form distorted CuMg6Al2Cu4 cuboctahedra that share corners with six AlMg6AlCu5 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six CuMg6Al4Cu2 cuboctahedra, faces with seven AlMg6AlCu5 cuboctahedra, and faces with eleven CuMg6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. Both Cu–Al bond lengths are 2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Mg, five Cu, and one Al atom to form distorted AlMg6AlCu5 cuboctahedra that share corners with eight AlMg6AlCu5 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with six equivalent AlMg6AlCu5 cuboctahedra, faces with three equivalent AlMg6Al2Cu4 cuboctahedra, and faces with fifteen CuMg6Al2Cu4 cuboctahedra. The Al–Al bond length is 2.61 Å. In the second Al site, Al is bonded to six equivalent Mg and six Cu atoms to form distorted AlMg6Cu6 cuboctahedra that share corners with six equivalent AlMg6AlCu5 cuboctahedra, corners with twelve CuMg6Al2Cu4 cuboctahedra, edges with six equivalent AlMg6Cu6 cuboctahedra, and faces with eighteen CuMg6Al2Cu4 cuboctahedra. In the third Al site, Al is bonded to six Mg, four equivalent Cu, and two equivalent Al atoms to form distorted AlMg6Al2Cu4 cuboctahedra that share corners with eight AlMg6AlCu5 cuboctahedra, corners with ten CuMg6Al2Cu4 cuboctahedra, edges with two equivalent AlMg6Al2Cu4 cuboctahedra, edges with four equivalent CuMg6Al2Cu4 cuboctahedra, faces with six equivalent AlMg6AlCu5 cuboctahedra, and faces with twelve CuMg6Al4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(CuNi)5 by Materials Project

U2(NiCu)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to ten Ni and six Cu atoms. There are a spread of U–Ni bond distances ranging from 2.79–3.02 Å. There are four shorter (2.83 Å) and two longer (2.86 Å) U–Cu bond lengths. In the second U site, U is bonded in a 4-coordinate geometry to seven Ni and nine Cu atoms. There are a spread of U–Ni bond distances ranging from 2.80–3.02 Å. There are a spread of U–Cu bond distances ranging from 2.81–2.85 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent U, five Ni, and four Cu atoms to form distorted NiU3Cu4Ni5 cuboctahedra that share corners with four NiU3Cu5Ni4 cuboctahedra, corners with fourteen CuU3Cu3Ni6 cuboctahedra, edges with six equivalent NiU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.85 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.81 Å) and one longer (2.84 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.41–2.43 Å. In the third Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.81 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.40–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to four U, three Ni, and nine Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.81–2.86 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four U, six Ni, and six Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.80–2.85 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.37–2.40 Å. In the second Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.36–2.43 Å. In the third Cu site, Cu is bonded to three equivalent U, five Ni, and four Cu atoms to form CuU3Cu4Ni5 cuboctahedra that share corners with eight CuU3Cu3Ni6 cuboctahedra, corners with ten NiU3Cu4Ni5 cuboctahedra, edges with six equivalent CuU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu6 by Materials Project

NdCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 2.91–3.39 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Nd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.09 Å. In the second Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the third Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Nd and eight Cu atoms. There are two shorter (2.51 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.03 Å. In the fifth Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.60 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd5Cu9O22 by Materials Project

Ba4Nd5Cu9O22 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.54 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.51 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.56–2.66 Å. There are five inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.13 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.23 Å) Cu–O bond lengths. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–1.96 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.95 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+ and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Nd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. In the eighth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5(Cu7Se5)2 by Materials Project

Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.20 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Cu–F bond distances ranging from 1.87–2.01 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cu–F bond distances ranging from 1.87–2.05 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cu–F bond distances ranging from 1.95–2.04 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.50+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Cu5O14 by Materials Project

Ba4Y2Cu5O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.52 Å. There are five inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.95 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.46 Å) Cu–O bond lengths. In the fifth Cu+2.80+ site, Cu+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu+2.80+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.80+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Cu+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.08 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There are a spread of Cu–F bond distances ranging from 1.91–1.99 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Cu–F bond distances ranging from 1.89–2.02 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Cu–F bond distances ranging from 1.89–2.02 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There are a spread of Cu–F bond distances ranging from 1.91–1.99 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted FLi2Cu2 trigonal pyramids that share a cornercorner with one FLi3Cu tetrahedra and corners with three FLi2Cu2 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form distorted FLi3Cu trigonal pyramids that share corners with two equivalent FLi3Cu tetrahedra, corners with seven FLi2Cu2 trigonal pyramids, and edges with four FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form distorted FLi3Cu tetrahedra that share corners with six FLi3Cu tetrahedra, corners with three FLi2Cu2 trigonal pyramids, and edges with four FLi3Cu trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the ninth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the tenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the eleventh F1- site, F1- is bonded to three Li1+ and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗