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DOE OSTI2020

Materials Data on U(Mo3S4)2 by Materials Project

U(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (2.94 Å) U–S bond lengths. Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one U4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3S4 by Materials Project

Mo3S4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.86 Å) and six longer (3.17 Å) Sr–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(Mo3S4)2 by Materials Project

Cu(Mo3S4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.47 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.46 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(Mo3S4)4 by Materials Project

Cu3(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the third Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.51 Å. In the fourth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fifth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the sixth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.52 Å. In the eighth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the ninth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.47 Å. In the tenth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.42–2.52 Å. In the eleventh Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the twelfth Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three CuS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.28–2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.42+ and two Cu1+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Mo+2.42+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Mo+2.42+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.42+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3S4)4 by Materials Project

Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.13 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.20 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.48–2.61 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.61 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.63 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5(Mo3S4)12 by Materials Project

Sn5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the second S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the seventh S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the ninth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the tenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the eleventh S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twelfth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the thirteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the nineteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twentieth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-first S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Mo3S4)2 by Materials Project

Sr(Mo3S4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.64 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Mo3S4)2 by Materials Project

K(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.87 Å) and six longer (3.28 Å) K–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3S4)4 by Materials Project

YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.07 Å. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.07 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe(Mo3S4)4 by Materials Project

FeZn(Mo3S4)4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Fe2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.26 Å) and six longer (3.18 Å) Fe–S bond lengths. Zn2+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.28 Å) and six longer (3.20 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(Mo3S4)2 by Materials Project

Nb(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.54 Å) and six longer (2.86 Å) Nb–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Nb2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nb2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(Mo3S4)2 by Materials Project

Fe(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.54 Å. Fe3+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Fe–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.17+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Mo3S4)5 by Materials Project

Th2(Mo3S4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.01 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.77–3.00 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Mo3S4)2 by Materials Project

Y(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.71 Å) and six longer (3.00 Å) Y–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Y3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe(Mo3S4)4 by Materials Project

CeLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.01 Å) Ce–S bond lengths. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.82 Å) and six longer (3.04 Å) La–S bond lengths. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+ and three Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(Mo3S4)2 by Materials Project

Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.

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