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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMoS2 by Materials Project

LiMoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–S bond distances ranging from 2.53–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve MoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–S bond distances ranging from 2.53–2.64 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six MoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mo3S4 by Materials Project

Li2Mo3S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.46–2.69 Å. In the second 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 2.42–2.48 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 2.40–2.52 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.21 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ 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 2.47–2.64 Å. In the second Mo2+ site, Mo2+ 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 2.48–2.62 Å. In the third Mo2+ site, Mo2+ 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 2.48–2.64 Å. In the fourth Mo2+ site, Mo2+ 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 2.47–2.62 Å. In the fifth Mo2+ site, Mo2+ 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 2.47–2.62 Å. In the sixth Mo2+ site, Mo2+ 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 2.48–2.64 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo2+ atoms.

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 Li5Mo15S19 by Materials Project

Li5Mo15S19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.23 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight MoS5 square pyramids, edges with four MoS5 square pyramids, and faces with two LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. There are nine inequivalent Mo+2.20+ sites. In the first Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the second Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Mo–S bond distances ranging from 2.44–2.59 Å. In the third Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with three MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with five MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fourth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.20+ site, Mo+2.20+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with two LiS6 octahedra, corners with four MoS5 square pyramids, an edgeedge with one LiS6 octahedra, and edges with three MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the eighth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. In the ninth Mo+2.20+ site, Mo+2.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.20+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.20+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.20+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.20+ 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↗