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DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.47 Å. There are a spread of Ce–Sn bond distances ranging from 3.32–3.57 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.45 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.49 Å. There are a spread of Ce–Sn bond distances ranging from 3.33–3.55 Å. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.68 Å. There are one shorter (2.81 Å) and one longer (3.34 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.69 Å. There are one shorter (2.84 Å) and one longer (3.29 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.66 Å. There are one shorter (2.84 Å) and one longer (3.28 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.64 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and one longer (2.74 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.65 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.70 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.63 Å. In the twelfth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.68 Å. There are one shorter (2.63 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are one shorter (2.70 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.33 Å) Cu–Sn bond lengths. In the fifteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth 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 1.85–2.67 Å. In the ninth 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 1.85–2.66 Å. In the tenth 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 1.85–2.65 Å. In the eleventh 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 1.94–2.62 Å. In the twelfth 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 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth 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 1.94–2.62 Å. In the twentieth 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 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth 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 1.94–2.65 Å. In the sixth 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 1.92–2.65 Å. In the seventh 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 1.93–1.95 Å. In the eighth 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 1.90–1.97 Å. In the ninth 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 1.90–1.97 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 1.89–1.97 Å. In the eleventh 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 1.94–2.66 Å. In the twelfth 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 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth 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 1.92–2.64 Å. In the seventeenth 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 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth 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 1.93–2.64 Å. In the twentieth 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 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4In5Cu19 by Materials Project

Pr4Cu19In5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of Pr–Cu bond distances ranging from 2.93–3.49 Å. There are a spread of Pr–In bond distances ranging from 3.35–3.48 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Pr–Cu bond distances ranging from 3.00–3.47 Å. There are a spread of Pr–In bond distances ranging from 3.30–3.52 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to thirteen Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 2.96–3.48 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.62 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are one shorter (3.35 Å) and three longer (3.43 Å) Pr–In bond lengths. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. There are one shorter (2.57 Å) and two longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.02 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. There are one shorter (2.57 Å) and two longer (2.61 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.68–3.11 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, four Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.63 Å. There are one shorter (2.72 Å) and two longer (3.09 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, four Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. There are one shorter (2.67 Å) and two longer (3.08 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded to three Pr, seven Cu, and two In atoms to form CuPr3In2Cu7 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.58 Å. Both Cu–In bond lengths are 2.86 Å. In the sixth Cu site, Cu is bonded to three Pr, seven Cu, and two In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In2Cu7 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with four CuPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.59 Å. There are one shorter (2.85 Å) and one longer (2.86 Å) Cu–In bond lengths. In the seventh Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with eleven CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.96 Å. In the eighth Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with eleven CuPr3In2Cu7 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.95 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. Both Cu–Cu bond lengths are 2.91 Å. There are one shorter (2.67 Å) and one longer (2.88 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, five Cu, and one In atom. The Cu–Cu bond length is 2.61 Å. The Cu–In bond length is 2.86 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, seven Cu, and one In atom. The Cu–Cu bond length is 2.60 Å. The Cu–In bond length is 2.92 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr, five Cu, and one In atom. The Cu–Cu bond length is 2.58 Å. The Cu–In bond length is 2.86 Å. In the thirteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form distorted CuPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In2Cu7 cuboctahedra, edges with four CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with eight CuPr3In3Cu6 cuboctahedra. Both Cu–In bond lengths are 2.90 Å. In the fourteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In3Cu6 cuboctahedra, edges with four CuPr3In3Cu6 cuboctahedra, and faces with ten CuPr3In2Cu7 cuboctahedra. Both Cu–In bond lengths are 2.89 Å. In the fifteenth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with six CuPr3In3Cu6 cuboctahedra, edges with four CuPr3In3Cu6 cuboctahedra, and faces with ten CuPr3In2Cu7 cuboctahedra. Both Cu–In bond lengths are 2.89 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the third In site, In is bonded in a 1-coordinate geometry to four Pr, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.95 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the fifth In site, In is bonded to three Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with ten CuPr3In2Cu7 cuboctahedra, edges with two equivalent CuPr3In2Cu7 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with ten CuPr3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3(CuO4)5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Cu7 by Materials Project

Cu7In3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four In atoms to form corner-sharing CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are two shorter (2.70 Å) and two longer (2.79 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to eight Cu and four In atoms to form CuIn4Cu8 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra and faces with two equivalent CuIn5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are two shorter (2.68 Å) and two longer (2.75 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.91 Å. There are a spread of Cu–In bond distances ranging from 2.74–3.07 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.82 Å. There are a spread of Cu–In bond distances ranging from 2.73–3.03 Å. In the fifth Cu site, Cu is bonded to seven Cu and five In atoms to form distorted CuIn5Cu7 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra, an edgeedge with one CuIn5Cu7 cuboctahedra, and a faceface with one CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.71 Å. There are a spread of Cu–In bond distances ranging from 2.72–2.95 Å. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–3.01 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.12 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–3.12 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.93 Å. In the ninth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.77–2.97 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.95 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the eleventh Cu site, Cu is bonded in a 4-coordinate geometry to nine Cu and four In atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.66–2.90 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four In atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–In bond distances ranging from 2.79–2.90 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.61–2.83 Å. In the fourteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.63–2.76 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–In bond distances ranging from 2.80–2.93 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eleven Cu and one In atom. The In–In bond length is 3.13 Å. In the second In site, In is bonded in a 9-coordinate geometry to eleven Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sn by Materials Project

Cu3Sn is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.98 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.98 Å. There are two shorter (2.76 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.00 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–3.01 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.97 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.96 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.68–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.64 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.83 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.77 Å. In the twelfth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. In the thirteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.86 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.89 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the second Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the third Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the fourth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with eight SnCu12 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. In the fifth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the second Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. In the third Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are eight shorter (2.62 Å) and four longer (2.63 Å) Pd–Cu bond lengths. In the fourth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.60–2.63 Å. In the sixth Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with four equivalent CuCu8Pd4 cuboctahedra, corners with eight PdCu12 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and eight longer (2.64 Å) Pd–Cu bond lengths. In the seventh Pd site, Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Pd–Cu bond lengths. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. In the sixth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are six shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.64 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the twelfth Cu site, Cu is bonded to four Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.62 Å. In the thirteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the fourteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra. In the fifteenth Cu site, Cu is bonded to four Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the sixteenth Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with four equivalent PdCu12 cuboctahedra, corners with eight CuCu8Pd4 cuboctahedra, edges with four equivalent PdCu12 cuboctahedra, edges with twenty CuCu8Pd4 cuboctahedra, faces with five PdCu12 cuboctahedra, and faces with thirteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe15Cu39(Ge3S32)2 by Materials Project

Fe15Cu39Zn3(Ge3S32)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the second Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.25 Å) Fe–S bond lengths. In the third Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.25 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the fifth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. In the sixth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the seventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the eighth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the ninth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the tenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.26 Å. In the eleventh Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.23 Å. In the twelfth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with four CuS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with four CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. In the thirteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.23 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.19–2.24 Å. In the fifteenth Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.24 Å. There are thirty-nine inequivalent Cu sites. In the first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. In the second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.31 Å. In the fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the ninth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.31 Å. In the tenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the twelfth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the thirteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.31 Å. In the fourteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.33 Å. In the fifteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with three FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.30 Å. In the sixteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.29 Å. In the seventeenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.38 Å. In the eighteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the nineteenth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.36 Å. In the twentieth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with three GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.32 Å. In the twenty-first Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with two GeS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-second Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two FeS4 tetrahedra, corners with seven CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the twenty-third Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.28 Å) Cu–S bond lengths. In the twenty-fourth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the twenty-fifth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the twenty-sixth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.36 Å. In the twenty-seventh Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share corners with two GeS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the twenty-eighth Cu site, Cu is bonded to four S atoms to form CuS4 tetrahedra that share a cornercorner with one ZnS4 tetr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sr2Yb5(Cu3O7)5 by Materials Project

Ba8Sr2Yb5(Cu3O7)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 2.73–2.98 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 2.74–2.96 Å. In the third 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 2.75–2.96 Å. In the fourth 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 2.73–2.95 Å. In the fifth 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 2.73–2.98 Å. In the sixth 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 2.75–2.96 Å. In the seventh 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 2.80–2.94 Å. In the eighth 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 2.75–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the third Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the fourth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. There are fifteen 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 1.92–2.39 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 1.92–2.39 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 a spread of Cu–O bond distances ranging from 1.92–2.38 Å. 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 1.92–2.40 Å. In the fifth 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 1.92–2.39 Å. In the sixth 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 1.92–2.31 Å. In the seventh 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 1.92–2.36 Å. In the eighth 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 1.92–2.31 Å. In the ninth 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 1.92–2.31 Å. In the tenth 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 1.92–2.32 Å. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the fourteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fifteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.93 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu41Sn11 by Materials Project

Cu41Sn11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. All Cu–Sn bond lengths are 2.70 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.90 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.82 Å. All Cu–Sn bond lengths are 2.67 Å. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.77 Å. In the fifth 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 2.56–2.81 Å. There are one shorter (2.70 Å) and two longer (2.90 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are one shorter (2.61 Å) and four longer (2.89 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are three shorter (2.58 Å) and three longer (2.65 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.64 Å. In the eighth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.57 Å. All Cu–Sn bond lengths are 2.82 Å. In the ninth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are one shorter (2.47 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are one shorter (2.75 Å) and two longer (2.84 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two equivalent Sn atoms. There are two shorter (2.58 Å) and one longer (2.67 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.55 Å. In the eleventh Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. Both Cu–Cu bond lengths are 2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.59–2.86 Å. In the thirteenth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four Sn atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Cu–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to twelve 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu17Se10 by Materials Project

Cu17Se10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Cu+1.18+ sites. In the first Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with fifteen CuSe4 tetrahedra and edges with three equivalent CuCu3Se4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.47 Å) Cu–Se bond lengths. In the second Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.58 Å. In the third Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.80 Å. In the fourth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.55 Å. In the fifth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the sixth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.38–2.95 Å. In the seventh Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.62 Å. In the eighth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the ninth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.36–2.56 Å. In the tenth Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.58 Å. In the eleventh Cu+1.18+ site, Cu+1.18+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.87 Å) Cu–Se bond lengths. In the twelfth Cu+1.18+ site, Cu+1.18+ is bonded in a 3-coordinate geometry to three equivalent Cu+1.18+ and four Se2- atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Cu–Cu bond lengths. There are a spread of Cu–Se bond distances ranging from 2.46–2.95 Å. In the thirteenth Cu+1.18+ site, Cu+1.18+ is bonded in a 12-coordinate geometry to six Cu+1.18+ and six Se2- atoms. All Cu–Cu bond lengths are 2.60 Å. There are a spread of Cu–Se bond distances ranging from 2.77–3.23 Å. In the fourteenth Cu+1.18+ site, Cu+1.18+ is bonded to three equivalent Cu+1.18+ and four Se2- atoms to form distorted CuCu3Se4 tetrahedra that share corners with nine CuSe4 tetrahedra, edges with nine CuCu3Se4 tetrahedra, and faces with three equivalent CuCu3Se4 tetrahedra. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Cu bond lengths. There are a spread of Cu–Se bond distances ranging from 2.55–2.65 Å. In the fifteenth Cu+1.18+ site, Cu+1.18+ is bonded in a 12-coordinate geometry to six Cu+1.18+ and six Se2- atoms. There are two shorter (2.51 Å) and one longer (2.55 Å) Cu–Cu bond lengths. There are a spread of Cu–Se bond distances ranging from 2.95–3.06 Å. In the sixteenth Cu+1.18+ site, Cu+1.18+ is bonded to three equivalent Cu+1.18+ and four Se2- atoms to form CuCu3Se4 tetrahedra that share corners with six CuCu3Se4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and edges with nine CuCu3Se4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.56–2.61 Å. In the seventeenth Cu+1.18+ site, Cu+1.18+ is bonded to three equivalent Cu+1.18+ and four Se2- atoms to form distorted CuCu3Se4 tetrahedra that share corners with nine CuSe4 tetrahedra, edges with nine CuCu3Se4 tetrahedra, and faces with three equivalent CuCu3Se4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.53–2.69 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to ten Cu+1.18+ atoms. In the second Se2- site, Se2- is bonded to four Cu+1.18+ atoms to form SeCu4 tetrahedra that share corners with six equivalent SeCu4 tetrahedra and corners with three equivalent SeCu5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a distorted body-centered cubic geometry to eight Cu+1.18+ atoms. In the fourth Se2- site, Se2- is bonded to five Cu+1.18+ atoms to form distorted SeCu5 trigonal bipyramids that share corners with three equivalent SeCu4 tetrahedra and corners with six equivalent SeCu5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to five Cu+1.18+ atoms to form distorted corner-sharing SeCu5 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.18+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.18+ atoms. In the eighth Se2- site, Se2- is bonded to four Cu+1.18+ atoms to form corner-sharing SeCu4 trigonal pyramids. In the ninth Se2- site, Se2- is bonded in a 8-coordinate geometry to fourteen Cu+1.18+ atoms. In the tenth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu+1.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu19Se11 by Materials Project

Cu19Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cu+1.16+ sites. In the first Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.38–2.55 Å. In the second Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.35–2.63 Å. In the third Cu+1.16+ site, Cu+1.16+ is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Cu–Se bond lengths. In the fourth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the fifth Cu+1.16+ site, Cu+1.16+ is bonded to one Cu+1.16+ and four Se2- atoms to form CuCuSe4 tetrahedra that share corners with nine CuSe4 tetrahedra and edges with three equivalent CuCu3Se4 tetrahedra. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Se bond distances ranging from 2.41–2.54 Å. In the sixth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to four Cu+1.16+ and six Se2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–Se bond distances ranging from 2.51–3.23 Å. In the seventh Cu+1.16+ site, Cu+1.16+ is bonded to three equivalent Cu+1.16+ and four Se2- atoms to form distorted CuCu3Se4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with nine CuCuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.56 Å. In the eighth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.49 Å. In the ninth Cu+1.16+ site, Cu+1.16+ 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 2.51–2.54 Å. In the tenth Cu+1.16+ site, Cu+1.16+ 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 2.45–2.51 Å. In the eleventh Cu+1.16+ site, Cu+1.16+ 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 2.35–2.53 Å. In the twelfth Cu+1.16+ site, Cu+1.16+ 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 2.57–2.67 Å. In the thirteenth Cu+1.16+ site, Cu+1.16+ 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 2.41–2.57 Å. In the fourteenth Cu+1.16+ site, Cu+1.16+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.56–2.66 Å. In the fifteenth Cu+1.16+ site, Cu+1.16+ 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 2.44–2.57 Å. In the sixteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.69–2.90 Å. In the seventeenth Cu+1.16+ site, Cu+1.16+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the eighteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 2-coordinate geometry to three equivalent Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.65–3.03 Å. In the nineteenth Cu+1.16+ site, Cu+1.16+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.97 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu+1.16+ atoms. In the second Se2- site, Se2- is bonded to four Cu+1.16+ atoms to form corner-sharing SeCu4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.16+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.16+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to seven Cu+1.16+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu+1.16+ atoms. In the seventh Se2- site, Se2- is bonded to four Cu+1.16+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.16+ atoms. In the ninth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.16+ atoms. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to eight Cu+1.16+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to ten Cu+1.16+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf14Cu51 by Materials Project

Cu51Hf14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–2.94 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.78–2.88 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.67–2.97 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.72–3.02 Å. In the fifth Hf site, Hf is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.73–2.92 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Hf and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.54 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.81 Å. In the fifth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.39–2.56 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Hf and seven Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the eighth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.59 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the tenth Cu site, Cu is bonded to four Hf and eight Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuHf4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.65 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Hf and seven Cu atoms. The Cu–Cu bond length is 2.52 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Hf and eight Cu atoms. The Cu–Cu bond length is 2.80 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Hf and six Cu atoms. Both Cu–Cu bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5In4Cu20Rh by Materials Project

Yb5RhCu20In4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Rh, twelve Cu, and three equivalent In atoms. The Yb–Rh bond length is 2.93 Å. There are a spread of Yb–Cu bond distances ranging from 2.91–3.04 Å. All Yb–In bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.94–2.98 Å. There are one shorter (3.05 Å) and three longer (3.10 Å) Yb–In bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (3.07 Å) and three longer (3.10 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Rh, twelve Cu, and one In atom. All Yb–Rh bond lengths are 3.07 Å. There are a spread of Yb–Cu bond distances ranging from 2.83–3.00 Å. The Yb–In bond length is 3.15 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.96–2.98 Å. There are one shorter (3.06 Å) and three longer (3.11 Å) Yb–In bond lengths. Rh is bonded in a 1-coordinate geometry to four Yb and twelve Cu atoms. There are a spread of Rh–Cu bond distances ranging from 2.90–2.97 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3In3Cu6 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the third Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fourth Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fifth Cu site, Cu is bonded to three equivalent Yb, three equivalent Rh, and six Cu atoms to form CuYb3Cu6Rh3 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3Cu6Rh3 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three Yb, one Rh, six Cu, and two equivalent In atoms to form CuYb3In2Cu6Rh cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.97 Å. In the seventh Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.97 Å) Cu–In bond lengths. In the eighth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are one shorter (2.93 Å) and two longer (2.96 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.96 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded to three Yb, two equivalent Rh, six Cu, and one In atom to form CuYb3InCu6Rh2 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. The Cu–In bond length is 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the third In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14Cu51 by Materials Project

Cu51Zr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.80–2.92 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.70–3.00 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.75–3.05 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.94 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.85 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.84 Å. In the fifth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.43–2.57 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the eighth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.61 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.66 Å. In the tenth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.69 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Zr and eight Cu atoms. The Cu–Cu bond length is 2.83 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Zr and six Cu atoms. Both Cu–Cu bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc14Cu14O37 by Materials Project

Sc14Cu14O37 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.37 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.19 Å. In the fifth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. In the sixth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with four ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.21 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.20 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.34 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.53 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.49 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.50 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.53 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.43 Å. There are fourteen inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.88 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.06 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the sixth Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.93 Å. In the seventh Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the eighth Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the ninth Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.96 Å. In the tenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the eleventh Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the twelfth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.18 Å. In the thirteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.30 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twentieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the thirty-second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedr

36 MATERIALS SCIENCE↗