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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 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 In(Mo3S4)2 by Materials Project

In(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 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–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+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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 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 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 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 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.

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 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 Ce(Mo3S4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Mo3S4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(Mo3S4)2 by Materials Project

Li3Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third 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 2.39–2.54 Å. In the fourth 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 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth 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 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, 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 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ 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 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ 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 2.46–2.64 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 2.44–2.58 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 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ 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 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ 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 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ 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 2.47–2.61 Å. In the ninth 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 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ 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 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ 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 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ 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 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ba–S bond lengths. 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 2.40–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.11 Å) Ca–S bond lengths. 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 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.41 Å) and six longer (3.22 Å) Li–S bond lengths. 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 2.44–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(Mo3S4)2 by Materials Project

BiMo6S8 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 2.40–2.58 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.75 Å) and six longer (3.11 Å) Bi–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+2.17+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Mo3S4)2 by Materials Project

Cd1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. 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 2.42–2.51 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are two shorter (2.46 Å) and six longer (3.25 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗