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Materials Data on Cu39S20 by Materials Project

Cu39S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCu2S4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.36–2.48 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.60–2.93 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–S bond distances ranging from 2.36–2.50 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with six CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–S bond distances ranging from 2.37–2.48 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.64–2.89 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.40–3.07 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the tenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.30–2.49 Å. In the eleventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.05 Å. In the twelfth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–2.67 Å. In the thirteenth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with six CuCuS4 tetrahedra. There are one shorter (2.46 Å) and one longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.28–2.54 Å. In the fourteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the fifteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.61–2.97 Å. In the sixteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.69 Å. In the seventeenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with three CuCuS4 tetrahedra, and a faceface with one CuS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.46 Å. In the eighteenth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the nineteenth Cu+1.03+ site, Cu+1.03+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with five CuCu2S4 tetrahedra and faces with four CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.62–2.85 Å. In the twentieth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.45–2.91 Å. In the twenty-first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.47 Å. In the twenty-second Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form a mixture of distorted corner and edge-sharing CuCu2S4 tetrahedra. There are one shorter (2.44 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.29–2.54 Å. In the twenty-third Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–S bond distances ranging from 2.62–2.96 Å. In the twenty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 10-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.66–2.83 Å. In the twenty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with three CuCuS4 tetrahedra and edges with five CuCu2S4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with five CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.12 Å. In the twenty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to two Cu+1.03+ and five S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.43–2.99 Å. In the twenty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to two Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the thirtieth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to one Cu+1.03+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the thirty-first Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–S bond distances ranging from 2.58–2.91 Å. In the thirty-second Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.70 Å. In the thirty-third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–S bond distances ranging from 2.37–2.50 Å. In the thirty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.37–3.01 Å. In the thirty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with six CuCuS4 tetrahedra, and edges with three CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–S bond distances ranging from 2.30–2.53 Å. In the thirty-sixth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.36–2.68 Å. In the thirty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the thirty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.11 Å. In the thirty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.07 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the ninth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the twelfth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the fifteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the seventeenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the eighteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the nineteenth S2- site, S2- is bonded in a 10-coordinate geometry to ten Cu+1.03+ atoms. In the twentieth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu81Sn22 by Materials Project

Cu81Sn22 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. There are one shorter (2.61 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are one shorter (2.62 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.79 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.84 Å. There are one shorter (2.70 Å) and two longer (2.91 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.89 Å. There are one shorter (2.77 Å) and two longer (2.90 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.85 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.92 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.65 Å. All Cu–Sn bond lengths are 2.70 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are three shorter (2.59 Å) and three longer (2.76 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fourteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. There are three shorter (2.59 Å) and two longer (2.77 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fifteenth Cu site, Cu is bonded in a 10-coordinate geometry to six Cu and four Sn atoms. There are one shorter (2.64 Å) and two longer (2.86 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.57–2.87 Å. In the sixteenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.85 Å. In the seventeenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.85 Å. In the eighteenth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.59 Å. All Cu–Sn bond lengths are 2.64 Å. In the nineteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.61 Å. All Cu–Sn bond lengths are 2.65 Å. In the twentieth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Sn bond lengths are 2.83 Å. In the twenty-first Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.60 Å. There are two shorter (2.82 Å) and one longer (2.84 Å) Cu–Sn bond lengths. In the twenty-second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-third Cu site, Cu is bonded to nine Cu and three Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-fourth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two equivalent Sn atoms. The Cu–Cu bond length is 2.68 Å. Both Cu–Sn bond lengths are 2.56 Å. In the twenty-fifth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two Sn atoms. The Cu–Cu bond length is 2.69 Å. Both Cu–Sn bond lengths are 2.57 Å. In the twenty-sixth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four Sn atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.82 Å. In the twenty-seventh Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four Sn atoms. Both Cu–Cu bond lengths are 2.63 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Cu–Sn bond lengths. In the twenty-eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.93 Å. There are two shorter (2.68 Å) and one longer (2.72 Å) Cu–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to twelve Cu atoms. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc8Ga15Cu29 by Materials Project

MgSc8Cu29Ga15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three Sc, ten Cu, and one Ga atom. There are two shorter (3.00 Å) and one longer (3.04 Å) Mg–Sc bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.48–3.26 Å. The Mg–Ga bond length is 2.91 Å. There are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.30 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Mg, eight Cu, and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.21 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.15 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.24 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.95 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.95–3.25 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.82–3.32 Å. Both Sc–Ga bond lengths are 2.87 Å. In the sixth Sc site, Sc is bonded in a 8-coordinate geometry to one Mg, fourteen Cu, and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.78–3.24 Å. Both Sc–Ga bond lengths are 2.86 Å. There are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.98 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.90 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.02 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.00 Å. There are a spread of Cu–Ga bond distances ranging from 2.58–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.17 Å. There are a spread of Cu–Ga bond distances ranging from 2.51–2.71 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to one Mg, three Sc, four Cu, and five Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.73 Å. In the seventh Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, four Cu, and four Ga atoms. There are one shorter (2.55 Å) and one longer (3.04 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.51–2.67 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, five Cu, and four Ga atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.57–2.78 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.40–2.78 Å. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.53 Å. In the eleventh Cu site, Cu is bonded in a 8-coordinate geometry to seven Cu and two Ga atoms. The Cu–Cu bond length is 2.96 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cu–Ga bond lengths. In the twelfth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are one shorter (2.92 Å) and one longer (3.04 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.33 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, six Cu, and one Ga atom. The Cu–Cu bond length is 2.85 Å. The Cu–Ga bond length is 2.33 Å. In the fourteenth Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.95 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.49 Å. In the sixteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and ten Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the eighteenth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.73 Å. There are one shorter (2.45 Å) and one longer (2.48 Å) Cu–Ga bond lengths. In the nineteenth Cu site, Cu is bonded in a 8-coordinate geometry to one Mg, three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.52 Å. There are thirteen inequivalent Ga sites. In the first Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.78 Å. In the second Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.80 Å. In the third Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.70 Å. In the fourth Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.76 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.63 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. In the ninth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.38 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. Both Ga–Ga bond lengths are 2.38 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted body-centered cubic geometry to one Mg and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Cu34S27 by Materials Project

Ba6Cu34S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.73 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.46 Å. There are thirty-four inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.81 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.97 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–3.02 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.27–2.54 Å. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.95 Å. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.47 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.00 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.87 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.88 Å. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.93 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.51 Å. In the twenty-second Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.02 Å. In the twenty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.54 Å. In the twenty-fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.04 Å. In the twenty-fifth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the twenty-sixth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.45 Å. In the twenty-seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.96 Å. In the twenty-eighth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the twenty-ninth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirtieth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the thirty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the thirty-second Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.82 Å. In the thirty-fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the tenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the eleventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.24+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to three Ba2+, two Cu+1.24+, and one S2- atom. The S–S bond length is 2.16 Å. In the fifteenth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the nineteenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twentieth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu64O by Materials Project

Cu64O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.61 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.58 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.59 Å. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. In the seventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are four shorter (2.56 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.54 Å) and five longer (2.56 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.64 Å. In the tenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.38–2.61 Å. The Cu–O bond length is 1.86 Å. In the eleventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. In the twelfth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the thirteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the fourteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fifteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.58 Å. In the sixteenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are one shorter (2.40 Å) and two longer (2.63 Å) Cu–Cu bond lengths. The Cu–O bond length is 1.87 Å. In the seventeenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the eighteenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.61 Å. In the nineteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Cu–Cu bond lengths. In the twentieth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-two CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are one shorter (2.56 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the twenty-first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.45 Å. In the twenty-fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. The Cu–Cu bond length is 2.55 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with twelve CuCu12 cuboctahedra and edges with twelve CuCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu19Sn16 by Materials Project

Cu19Sn16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.85 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.73 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.88 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. There are a spread of Cu–Sn bond distances ranging from 2.79–2.87 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.72 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.88 Å. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.87 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are two shorter (2.60 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. In the seventh Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.75 Å. There are a spread of Cu–Sn bond distances ranging from 2.73–2.91 Å. In the ninth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.55 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.83 Å. In the tenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.61 Å) and one longer (2.70 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.80 Å. In the eleventh Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.81 Å. In the twelfth Cu site, Cu is bonded in a body-centered cubic geometry to two Cu and six Sn atoms. The Cu–Cu bond length is 2.59 Å. There are a spread of Cu–Sn bond distances ranging from 2.68–2.87 Å. In the thirteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.91 Å. In the fourteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.86 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.94 Å. In the sixteenth Cu site, Cu is bonded in a body-centered cubic geometry to two Cu and six Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.71–2.81 Å. In the seventeenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the eighteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the nineteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.78 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn35Cu17 by Materials Project

Cu17Zn35 is gamma-brass-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.54–2.85 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the fourth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.89 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.52–2.88 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.87 Å. In the seventh Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the eighth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.85 Å. In the ninth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.85 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to one Cu and eleven Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.54–2.74 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the fourteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the fifteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.63 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.75 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Cu and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the twelfth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.84 Å. In the seventeenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the eighteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.85 Å. In the nineteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.88 Å. In the twenty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are two shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.87 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.83 Å. In the twenty-seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.87 Å. In the twenty-eighth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.85 Å. In the thirtieth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. Both Zn–Zn bond lengths are 2.85 Å. In the thirty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.86 Å. In the thirty-second Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fifth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19(Cu12O23)2 by Materials Project

Ca19(Cu12O23)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.86 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the fourth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the fifth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.40 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.49 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the ninth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the tenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the sixteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the seventeenth Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the eighteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the nineteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the second Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.02 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.96 Å. In the ninth Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the eleventh Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the twelfth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. In the thirteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the fourteenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the seventeenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. In the eighteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cu–O bond length. In the nineteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the twentieth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the twenty-first Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. In the twenty-second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the twenty-third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the twenty-fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded to two Ca and two Cu atoms to form OCa2Cu2 tetrahedra that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and an edgeedge with one OCa3Cu2 square pyramid. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Cu atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the fifth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 square pyramids. In the sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with four OCa3Cu2 square pyramids, a cornercorner with one OCa2Cu2 tetrahedra, an edgeedge with one OCa3Cu2 square pyramid, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two Cu atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to two Ca and two Cu atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa3Cu2 square pyramid, corners with two equivalent OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 square pyramids. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the sixteenth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, edges with two OCa3Cu2 square pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the nineteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with three OCa3Cu2 square pyramids. In the twentieth O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-first O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the twenty-seventh O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 trigonal bipyramids. In the twenty-eighth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and edges with three OCa3Cu2 square pyramids. In the twenty-ninth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirty-first O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, edges with two OCa3Cu2 square pyramids,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCoCu3O10 by Materials Project

Ba3SrCoCu3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.47 Å. There are a spread of Ba–O bond distances ranging from 2.26–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.42 Å. The Ba–Cu bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.27–2.76 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.36–3.21 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.54 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.46 Å. There are a spread of Ba–O bond distances ranging from 2.35–3.06 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.33–3.14 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.06 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.12 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, 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 2.42–3.04 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.14 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.49 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.12 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.39–3.21 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.59 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.26–3.23 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.31–3.16 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.25 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.40 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Ba–Co bond length is 2.45 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.34–3.22 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.67+, 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 2.39–3.12 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.66 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.64 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.16–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Co4+, one Cu+2.67+, and seven O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.19–2.72 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.67+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.62 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.18–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.67+ and six O2- atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.12–2.98 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to two Cu+2.67+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to one Cu+2.67+ and five O2- atoms. The Sr–Cu bond length is 2.59 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.63 Å. There are eight inequivalent Co4+ sites. In the first 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 1.85–2.30 Å. In the second 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 1.84–2.24 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 1.86–2.69 Å. In the fourth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the fifth 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 1.87–2.36 Å. In the sixth 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 1.81–2.53 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 1.84–2.66 Å. In the eighth 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 1.77–2.24 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.55 Å. In the fourth Cu+2.67+ site, Cu+2.67+ 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 1.96–2.20 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the sixth Cu+2.67+ site, Cu+2.67+ 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 1.92–2.21 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the ninth Cu+2.67+ site, Cu+2.67+ 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 1.79–2.26 Å. In the tenth Cu+2.67+ site, Cu+2.67+ 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 1.85–2.34 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.26 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ 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 1.88–2.28 Å. In the thirteenth Cu+2.67+ site, Cu+2.67+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances rangi

36 MATERIALS SCIENCE↗