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DOE OSTI2020

Materials Data on Ga(MoS2)4 by Materials Project

GaMo4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.64 Å) Mo–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are one shorter (2.31 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Fe(MoS2)2 by Materials Project

FeMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.38–2.58 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.38–2.58 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.31–2.45 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.30–2.42 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.30–2.41 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.30–2.43 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are four shorter (2.43 Å) and two longer (2.44 Å) V–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(MoS2)4 by Materials Project

GaMo4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.63 Å) Mo–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms. In the second S2- site, S2- is bonded to three Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share a cornercorner with one VS6 octahedra, corners with three MoS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–88°. There are a spread of V–S bond distances ranging from 2.32–2.44 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with two MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of V–S bond distances ranging from 2.30–2.38 Å. In the fourth V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.77 Å. In the fifth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two VS5 trigonal bipyramids, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS6 octahedra, edges with two MoS5 square pyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–S bond distances ranging from 2.38–2.68 Å. In the sixth V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.80 Å. In the seventh V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.84 Å. In the eighth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent MoS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Mo–S bond distances ranging from 2.33–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two equivalent VS5 trigonal bipyramids, edges with two MoS6 octahedra, and edges with two MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Mo–S bond distances ranging from 2.29–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and edges with three MoS6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Mo–S bond distances ranging from 2.31–2.58 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Mo–S bond distances ranging from 2.33–2.52 Å. In the fifth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two MoS5 square pyramids, corners with two equivalent VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, an edgeedge with one MoS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mo–S bond distances ranging from 2.34–2.52 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.99 Å. In the seventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the eighth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.85 Å. In the ninth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mo–S bond distances ranging from 2.36–2.64 Å. In the tenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.93 Å. In the eleventh Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.67 Å. In the twelfth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS6 octahedra, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–S bond distances ranging from 2.37–2.70 Å. In the fourteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mo–S bond distances ranging from 2.38–2.72 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.93 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.68 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded to one V4+ and three Mo2+ atoms to form distorted edge-sharing SVMo3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth S2- site, S2- is bonded to four Mo2+ atoms to form distorted edge-sharing SMo4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three V4+ and three Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded to two V4+ and three Mo2+ atoms to form distorted edge-sharing SV2Mo3 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the twenty-eighth S2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(MoS2)2 by Materials Project

CoMo2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.31 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Mo3+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Co(MoS2)2 by Materials Project

CoMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–S bond distances ranging from 2.31–2.37 Å. In the second Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–S bond distances ranging from 2.30–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four S2- atoms to form VS4 trigonal pyramids that share a cornercorner with one MoS5 square pyramid, corners with three MoS5 trigonal bipyramids, an edgeedge with one VS5 square pyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of V–S bond distances ranging from 2.22–2.38 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.75 Å. In the third V4+ site, V4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.48 Å. In the fourth V4+ site, V4+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.33–2.42 Å. In the fifth V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of V–S bond distances ranging from 2.17–2.58 Å. In the sixth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with two MoS5 trigonal bipyramids, an edgeedge with one MoS5 square pyramid, and a faceface with one MoS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.22–2.59 Å. In the seventh V4+ site, V4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.23–3.00 Å. In the eighth V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two MoS5 square pyramids, an edgeedge with one VS4 trigonal pyramid, and a faceface with one MoS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.37–2.54 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.56 Å. In the second Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.40–2.76 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one VS4 trigonal pyramid, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share corners with two MoS5 square pyramids, a cornercorner with one MoS5 trigonal bipyramid, and a faceface with one VS6 pentagonal pyramid. There are a spread of Mo–S bond distances ranging from 2.39–2.63 Å. In the fifth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, edges with two MoS5 trigonal bipyramids, and an edgeedge with one VS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.37–2.82 Å. In the sixth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, corners with three MoS5 trigonal bipyramids, and a cornercorner with one VS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.15–2.62 Å. In the seventh Mo2+ site, Mo2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.86 Å. In the eighth Mo2+ site, Mo2+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.37–2.74 Å. In the ninth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one MoS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.19–2.66 Å. In the tenth Mo2+ site, Mo2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.40 Å. In the eleventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form MoS5 trigonal bipyramids that share a cornercorner with one MoS5 square pyramid, a cornercorner with one VS4 trigonal pyramid, an edgeedge with one MoS5 trigonal bipyramid, and a faceface with one VS5 square pyramid. There are a spread of Mo–S bond distances ranging from 2.28–2.52 Å. In the twelfth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one VS4 trigonal pyramid, and an edgeedge with one MoS5 square pyramid. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.30–2.51 Å. In the fourteenth Mo2+ site, Mo2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.28–2.44 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.31–3.03 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS5 square pyramid, a cornercorner with one MoS5 square pyramid, corners with two MoS5 trigonal bipyramids, an edgeedge with one VS6 pentagonal pyramid, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.39–2.76 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and two Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and two Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a linear geometry to one V4+ and one Mo2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+, two Mo2+, and one S2- atom. The S–S bond length is 2.21 Å. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one V4+ and two Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a bent 150 degrees geometry to one V4+ and one Mo2+ atom. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to one V4+ and two Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 2-coordinate geometry to one V4+, one Mo2+, and one S2- atom. In the twenty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to one V4+ and two Mo2+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to one V4+ and four Mo2+ atoms. In the thirty-first S2- site, S2- is bonded in a 2-coordinate geometry to two V4+ and one Mo2+ atom. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two V4+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Al(MoS2)12 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 Fe(MoS2)2 by Materials Project

FeMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.63 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the fourth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg(MoS2)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 MoS2 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 OSTI2021

Structurally Driven Environmental Degradation of Friction in MoS2 Films

Abstract We report an investigation of the friction mechanisms of MoS 2 thin films under changing environments and contact conditions using a variety of computational and experimental techniques. Molecular dynamics simulations were used to study the effects of water and molecular oxygen on friction and bonding of MoS 2 lamellae during initial sliding. Characterization via photoelectron emission microscopy (PEEM) and Kelvin probe force microscopy (KPFM) were used to determine work function changes in shear modified material within the top few nanometers of MoS 2 wear scars. The work function was shown to change with contact conditions and environment, and shown by density functional theory (DFT) calculations and literature reports to be correlated with lamellae size and thickness of the basally oriented surface layer. Results from nanoscale simulations and macroscale experiments suggest that the evolution of the friction behavior of MoS 2 is linked primarily to the formation or inhibition of a basally oriented, molecularly thin surface film with long-range order.

Curry, John F.↗
DOE OSTI2022

Quality Control Metrics to Assess MoS2 Sputtered Films for Tribological Applications

Abstract Pure molybdenum disulfide (MoS 2 ) solid lubricant coatings could attain densities comparable to doped films (and the associated benefits to wear rate and environmental stability) through manipulation of the microstructure via deposition parameters. Unfortunately, pure films can exhibit highly variable microstructures and mechanical properties due to processes that are not controlled during deposition (i.e., batch-to-batch variation). This work focuses on developing a relationship between density, hardness, friction, and wear for pure sputtered MoS 2 coatings. Results show that dense films ( ρ = 4.5 g/cm 3 ) exhibit a 100 × lower wear rate compared to porous coatings ( ρ = 3.04–3.55 g/cm 3 ). The tribological performance of high density pure MoS 2 coatings is shown to surpass that of established composite coatings, achieving a wear rate 2 × ( k = 5.74 × 10 –8 mm 3 /Nm) lower than composite MoS 2 /Sb 2 O 3 /Au in inert environments.

Babuska, Tomas F.↗