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DOE OSTI2020

Materials Data on LaCeCu12 by Materials Project

CeLaCu12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.37 Å. La is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.38 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.10 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.09 Å. In the third Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with ten CuLaCe2Cu9 cuboctahedra, edges with four CuLa2CeCu9 cuboctahedra, and faces with ten CuLa2CeCu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the fourth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with ten CuLa2CeCu9 cuboctahedra, edges with four CuLaCe2Cu9 cuboctahedra, and faces with ten CuLaCe2Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to one Ce, two equivalent La, and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to two equivalent Ce, one La, and eight Cu atoms. There are two shorter (2.49 Å) and one longer (2.84 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Cu atoms. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with eleven CuLa2CeCu9 cuboctahedra, edges with five CuLa2CeCu9 cuboctahedra, and faces with nine CuLaCe2Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with eleven CuLaCe2Cu9 cuboctahedra, edges with five CuLaCe2Cu9 cuboctahedra, and faces with nine CuLa2CeCu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Sn4 by Materials Project

Cu5Sn4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.75 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.71 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.81 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are one shorter (2.60 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.74–2.87 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.66–2.73 Å. There are a spread of Cu–Sn bond distances ranging from 2.65–2.78 Å. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.66–2.89 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.91 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. The Cu–Cu bond length is 2.59 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.94 Å. In the eighth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.71–2.87 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(InCu3)3 by Materials Project

Pr2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of Pr–Cu bond distances ranging from 2.99–3.44 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.94–3.36 Å. Both Pr–In bond lengths are 3.43 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 3.06–3.40 Å. There are two shorter (3.39 Å) and four longer (3.46 Å) Pr–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.63 Å. There are a spread of Cu–In bond distances ranging from 2.68–3.13 Å. In the second Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In3Cu6 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.93 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. There are two shorter (2.50 Å) and two longer (2.95 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In3Cu6 cuboctahedra, edges with six CuPr3In3Cu6 cuboctahedra, a faceface with one InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. Both Cu–In bond lengths are 2.89 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.08 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr and nine Cu atoms. There are two shorter (2.57 Å) and one longer (3.08 Å) Cu–Cu 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 two equivalent InPr3In2Cu7 cuboctahedra, corners with eleven CuPr3In3Cu6 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with five CuPr3In3Cu6 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.99 Å. There are three inequivalent In sites. In the first 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 2.96 Å. 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 to three equivalent Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with eight CuPr3In3Cu6 cuboctahedra, edges with two equivalent CuPr3In3Cu6 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd by Materials Project

Cu3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four 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 eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. 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. There are eight shorter (2.62 Å) and four longer (2.64 Å) Pd–Cu bond lengths. In the third 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 eight shorter (2.62 Å) and four longer (2.64 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 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 (2.64 Å) Pd–Cu bond lengths. There are nine inequivalent Cu sites. In the first 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 (2.62 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 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 2.62 Å. In the fourth 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 2.62 Å. In the fifth 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. All Cu–Cu bond lengths are 2.64 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 two shorter (2.62 Å) and four longer (2.64 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to four equivalent Pd and eight equivalent Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. In the eighth 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 equivalent 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 2.64 Å. In the ninth 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 equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11S16 by Materials Project

Cu11S16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.39 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.57 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.31 Å. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 trigonal pyramids. There are three shorter (2.25 Å) and one longer (2.29 Å) Cu–S bond lengths. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded in a see-saw-like geometry to four S+1.50- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.38 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.29 Å. In the eighth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the ninth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.19–2.33 Å. In the tenth Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.28 Å. In the eleventh Cu+2.18+ site, Cu+2.18+ is bonded to four S+1.50- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are sixteen inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the second S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the third S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.21 Å. In the fourth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the sixth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Cu+2.18+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the ninth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cu+2.18+ and two equivalent S+1.50- atoms. Both S–S bond lengths are 2.22 Å. In the tenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the eleventh S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to two Cu+2.18+ and two equivalent S+1.50- atoms. In the twelfth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three Cu+2.18+ atoms. In the thirteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms. In the fourteenth S+1.50- site, S+1.50- is bonded to four Cu+2.18+ atoms to form corner-sharing SCu4 tetrahedra. In the fifteenth S+1.50- site, S+1.50- is bonded in a water-like geometry to two Cu+2.18+ atoms. In the sixteenth S+1.50- site, S+1.50- is bonded in a trigonal non-coplanar geometry to three Cu+2.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Cu11Au by Materials Project

Ce2AuCu11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Au and seventeen Cu atoms. There are one shorter (3.19 Å) and one longer (3.21 Å) Ce–Au bond lengths. There are a spread of Ce–Cu bond distances ranging from 2.90–3.36 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Au and seventeen Cu atoms. Both Ce–Au bond lengths are 3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Au is bonded in a 12-coordinate geometry to four Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.61–3.03 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with ten CuCe3Cu7Au2 cuboctahedra, edges with four CuCe3Cu7Au2 cuboctahedra, and faces with ten CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.78 Å. In the second Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with ten CuCe3Cu9 cuboctahedra, edges with four CuCe3Cu9 cuboctahedra, and faces with ten CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.59 Å. In the third Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, one Au, and six Cu atoms. There are two shorter (2.47 Å) and two longer (3.02 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, two equivalent Au, and six Cu atoms. There are three shorter (2.54 Å) and one longer (2.93 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with eleven CuCe3Cu9 cuboctahedra, edges with five CuCe3Cu9 cuboctahedra, and faces with nine CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.54 Å. In the sixth Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with eleven CuCe3Cu7Au2 cuboctahedra, edges with five CuCe3Cu7Au2 cuboctahedra, and faces with nine CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.74 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, one Au, and seven Cu atoms. Both Cu–Cu bond lengths are 2.96 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and nine Cu atoms. The Cu–Cu bond length is 2.64 Å. In the ninth Cu site, Cu is bonded in a 2-coordinate geometry to four Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InCu3)3 by Materials Project

Nd2(Cu3In)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and five In atoms. There are a spread of Nd–Cu bond distances ranging from 2.98–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.09–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.02–3.43 Å. There are four shorter (3.05 Å) and two longer (3.38 Å) Nd–In bond lengths. In the third Nd site, Nd is bonded in a 8-coordinate geometry to twelve Cu and six In atoms. There are a spread of Nd–Cu bond distances ranging from 3.11–3.36 Å. There are four shorter (3.42 Å) and two longer (3.43 Å) Nd–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Nd, three Cu, and four In atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.70–3.10 Å. In the second Cu site, Cu is bonded to three Nd, six Cu, and three In atoms to form distorted CuNd3In3Cu6 cuboctahedra that share corners with nine CuNd3In3Cu6 cuboctahedra, an edgeedge with one CuNd3In4Cu5 cuboctahedra, and faces with six CuNd3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.63–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.16 Å. There are one shorter (2.84 Å) and two longer (2.95 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Nd, five Cu, and four In atoms to form a mixture of distorted edge, corner, and face-sharing CuNd3In4Cu5 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.75–2.82 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Nd, six Cu, and three In atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.89 Å. In the sixth Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent In atoms to form distorted CuNd3In2Cu7 cuboctahedra that share corners with eight CuNd3In3Cu6 cuboctahedra, edges with two equivalent CuNd3In2Cu7 cuboctahedra, and faces with five CuNd3In3Cu6 cuboctahedra. The Cu–Cu bond length is 2.66 Å. Both Cu–In bond lengths are 2.91 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three Nd, five Cu, and three In atoms. There are one shorter (2.68 Å) and two longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four Nd and ten Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to three Nd and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInCu5 by Materials Project

LaCu5In crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.32 Å. Both La–In bond lengths are 3.40 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.40 Å. There are two shorter (3.40 Å) and four longer (3.41 Å) La–In bond lengths. In the third La site, La is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.44 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.59 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.58 Å. There are one shorter (2.86 Å) and one longer (2.89 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.88 Å. In the fourth Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.66 Å. Both Cu–In bond lengths are 2.88 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three La, four Cu, and three In atoms. There are one shorter (2.71 Å) and two longer (3.09 Å) Cu–In bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three La, seven Cu, and one In atom. The Cu–In bond length is 2.86 Å. In the eighth Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.71–3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7Cu8(MoO4)12 by Materials Project

Cu8Zn7(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are eight inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.04–2.30 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 2.06–2.36 Å. In the third Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.06–2.35 Å. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 2.04–2.30 Å. In the fifth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.25 Å. In the sixth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.32 Å. In the seventh Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the eighth Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.26 Å. There are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.25+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Cu+1.25+, and one Zn2+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu23PdN8 by Materials Project

PdCu23N8 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.04 Å. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the ninth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.83 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. There are three inequivalent N sites. In the first N site, N is bonded to one Pd and five Cu atoms to form corner-sharing NCu5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InCu3)3 by Materials Project

La2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.47 Å. There are a spread of La–In bond distances ranging from 3.37–3.58 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.38 Å. Both La–In bond lengths are 3.46 Å. In the third La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.43 Å. There are two shorter (3.42 Å) and four longer (3.48 Å) La–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three La, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.64 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.16 Å. In the second Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share a cornercorner with one InLa3In2Cu7 cuboctahedra, corners with ten CuLa3In3Cu6 cuboctahedra, edges with five CuLa3In2Cu7 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.68–2.98 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three La, six Cu, and two In atoms. There are two shorter (2.51 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form CuLa3In2Cu7 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with nine CuLa3In3Cu6 cuboctahedra, edges with six CuLa3In3Cu6 cuboctahedra, a faceface with one InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.67 Å. Both Cu–In bond lengths are 2.93 Å. In the fifth Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with eleven CuLa3In3Cu6 cuboctahedra, an edgeedge with one InLa3In2Cu7 cuboctahedra, edges with five CuLa3In3Cu6 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.01 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. The Cu–Cu bond length is 3.12 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.68–3.10 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.99 Å. In the third In site, In is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form distorted InLa3In2Cu7 cuboctahedra that share corners with four equivalent InLa3In2Cu7 cuboctahedra, corners with eight CuLa3In3Cu6 cuboctahedra, edges with two equivalent CuLa3In3Cu6 cuboctahedra, edges with two equivalent InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In7Cu10 by Materials Project

Cu10In7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.72 Å. There are three shorter (2.73 Å) and one longer (2.76 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to six Cu and six In atoms to form corner-sharing CuIn6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.78 Å. There are a spread of Cu–In bond distances ranging from 2.90–3.04 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.68–2.70 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.63–2.86 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.78 Å. There are a spread of Cu–In bond distances ranging from 2.64–3.11 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. The Cu–Cu bond length is 2.67 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.02 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. The Cu–Cu bond length is 2.70 Å. There are a spread of Cu–In bond distances ranging from 2.71–2.85 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to seven Cu and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 8-coordinate geometry to eight Cu atoms. In the third In site, In is bonded in a 9-coordinate geometry to eight Cu and one In atom. In the fourth In site, In is bonded in a 11-coordinate geometry to ten Cu and one In atom. The In–In bond length is 3.10 Å. In the fifth In site, In is bonded in a 8-coordinate geometry to eight Cu and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cu11(Te4S)2 by Materials Project

Ba4Cu11(Te4S)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.79 Å. Both Ba–S bond lengths are 3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.82 Å. Both Ba–S bond lengths are 3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.85 Å. Both Ba–S bond lengths are 3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.84 Å. Both Ba–S bond lengths are 3.11 Å. There are eleven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.71–2.86 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.69–2.87 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.72 Å) Cu–Te bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–2.85 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted single-bond geometry to three Te2- and one S2- atom. There are one shorter (2.70 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.44 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are one shorter (2.63 Å) and two longer (2.74 Å) Cu–Te bond lengths. The Cu–S bond length is 2.40 Å. In the eighth Cu+1.09+ site, Cu+1.09+ is bonded to three Te2- and one S2- atom to form distorted corner-sharing CuTe3S tetrahedra. There are two shorter (2.66 Å) and one longer (2.80 Å) Cu–Te bond lengths. The Cu–S bond length is 2.48 Å. In the ninth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.63 Å) and two longer (2.64 Å) Cu–Te bond lengths. In the tenth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.63 Å. In the eleventh Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to four Ba2+ and three Cu+1.09+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four Ba2+ and four Cu+1.09+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Ba2+ and four Cu+1.09+ atoms. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.09+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra. In the second S2- site, S2- is bonded to four Ba2+ and two Cu+1.09+ atoms to form edge-sharing SBa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(Cu6S5)2 by Materials Project

Na7Cu12S10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.94 Å) and two longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.80–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.89–3.09 Å. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. All Na–S bond lengths are 2.94 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Na–S bond distances ranging from 2.84–3.14 Å. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Na–S bond distances ranging from 2.79–3.07 Å. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Na–S bond distances ranging from 2.79–3.02 Å. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Cu–S bond lengths. In the sixth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the eighth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.42 Å) Cu–S bond lengths. In the ninth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Cu–S bond lengths. In the eleventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to three Na1+ and six Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Na1+ and three Cu+1.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(CuS5)2 by Materials Project

Fe3(CuS5)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the third Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Fe–S bond distances ranging from 2.26–2.34 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.31 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.25–2.35 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four CuS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are two shorter (2.25 Å) and four longer (2.28 Å) Fe–S bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with six FeS6 octahedra, corners with six CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.26–2.33 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six S+1.20- atoms to form FeS6 octahedra that share corners with four FeS6 octahedra, corners with eight CuS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Fe–S bond distances ranging from 2.22–2.32 Å. There are eight inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and a cornercorner with one SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Cu–S bond distances ranging from 2.38–2.47 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Cu–S bond distances ranging from 2.39–2.48 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Cu–S bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with ten FeS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.36–2.47 Å. In the seventh Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four CuS6 octahedra, corners with eight FeS6 octahedra, and corners with three SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Cu–S bond distances ranging from 2.38–2.48 Å. In the eighth Cu+1.50+ site, Cu+1.50+ is bonded to six S+1.20- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight FeS6 octahedra, and corners with four SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are four shorter (2.39 Å) and two longer (2.46 Å) Cu–S bond lengths. There are forty inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the second S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.17 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.20 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.20 Å. In the seventh S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with six SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.09 Å. In the eighth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.14 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the tenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.11 Å. In the eleventh S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to three Fe3+ and one S+1.20- atom. The S–S bond length is 2.19 Å. In the twelfth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the thirteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. The S–S bond length is 2.07 Å. In the fifteenth S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with seven SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.08 Å. In the sixteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.16 Å. In the seventeenth S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and a cornercorner with one SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. The S–S bond length is 2.11 Å. In the eighteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.15 Å. In the nineteenth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.12 Å. In the twentieth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to one Fe3+, two Cu+1.50+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the twenty-first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the twenty-second S+1.20- site, S+1.20- is bonded to one Fe3+, two Cu+1.50+, and one S+1.20- atom to form distorted SFeCu2S tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with three SFeCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. In the twenty-third S+1.20- site, S+1.20- is bonded to two Fe3+, one Cu+1.50+, and one S+1.20- atom to form distorted SFe2CuS tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS6 octahedra, and corners with two SFe2CuS tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°. In the twenty-fourth S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two Fe3+, one Cu+1.50+, and one S+1.20- atom. In the tw

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8BC7O40 by Materials Project

Sr16Cu8BC7O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the eleventh Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids and faces with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.69 Å. There are eight inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the sixth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the seventh Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the eighth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are seven inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the fortieth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Cu6S5)2 by Materials Project

Li7(Cu6S5)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (2.74 Å) and two longer (2.78 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–S bond distances ranging from 2.56–3.02 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Li–S bond distances ranging from 2.52–3.11 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Li–S bond distances ranging from 2.45–3.02 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Li–S bond distances ranging from 2.62–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–S bond distances ranging from 2.54–2.86 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Li–S bond distances ranging from 2.45–2.88 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are four shorter (2.76 Å) and two longer (2.84 Å) Li–S bond lengths. There are twelve inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.32 Å) Cu–S bond lengths. In the second Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal non-coplanar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.86 Å. In the fifth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the eighth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. In the ninth Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Cu–S bond lengths. In the tenth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.38 Å) Cu–S bond lengths. In the eleventh Cu+1.08+ site, Cu+1.08+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the twelfth Cu+1.08+ site, Cu+1.08+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.41 Å) Cu–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and four Cu+1.08+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu+1.08+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and three Cu+1.08+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu+1.08+ atoms. In the ninth S2- site, S2- is bonded in a 9-coordinate geometry to three Li1+ and six Cu+1.08+ atoms. In the tenth S2- site, S2- is bonded in a 8-coordinate geometry to five Li1+ and three Cu+1.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗