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DOE OSTI2020

Materials Data on V8Ga3(MoS6)4 by Materials Project

V8Ga3(MoS6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.88+ sites. In the first V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, edges with four VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.27–2.58 Å. In the second V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, edges with four VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the third V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, edges with three VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. In the fourth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, edges with three VS6 octahedra, and an edgeedge with one MoS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the fifth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, and edges with four VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.57 Å. In the sixth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with three VS6 octahedra, and edges with three MoS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. In the seventh V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.28–2.58 Å. In the eighth V+3.88+ site, V+3.88+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GaS4 tetrahedra, edges with three VS6 octahedra, and edges with three MoS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.59 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 three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five VS6 octahedra. 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 pentagonal pyramids that share corners with three GaS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Mo–S bond lengths. In the third Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three GaS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five VS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Mo–S bond lengths. In the fourth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three GaS4 tetrahedra, edges with two MoS6 octahedra, and edges with four VS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MoS6 octahedra, corners with eight VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two MoS6 octahedra, corners with nine VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. All Ga–S bond lengths are 2.31 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MoS6 octahedra, corners with seven VS6 octahedra, and a cornercorner with one MoS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–66°. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.88+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the second S2- site, S2- is bonded to three V+3.88+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the third S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV2GaMo tetrahedra and edges with three SVGaMo2 tetrahedra. In the fourth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the fifth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the sixth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the seventh S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the eighth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV2GaMo tetrahedra and edges with three SV3Ga tetrahedra. In the ninth S2- site, S2- is bonded to one V+3.88+, two Mo2+, and one Ga3+ atom to form distorted SVGaMo2 tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the tenth S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form distorted SV2GaMo tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV2GaMo tetrahedra. In the eleventh S2- site, S2- is bonded to two V+3.88+, one Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SV2GaMo tetrahedra. In the twelfth S2- site, S2- is bonded to one V+3.88+, two Mo2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.88+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.88+ and two Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to two V+3.88+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS6 by Materials Project

MoS6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two MoS4 clusters. In each MoS4 cluster, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Mo–S bond lengths are 2.33 Å. S1- is bonded in a distorted single-bond geometry to one Mo6+ and one S1- atom. The S–S bond length is 2.09 Å.

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 FeCu4Re14(Mo3S20)2 by Materials Project

Re14FeCu4(Mo3S20)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three CuS4 tetrahedra and edges with six ReS6 octahedra. There are three shorter (2.35 Å) and three longer (2.59 Å) Mo–S bond lengths. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.59 Å. In the fourth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the fifth Mo+5.33+ site, Mo+5.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, an edgeedge with one MoS6 octahedra, and edges with five ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the second Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the third Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three CuS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fourth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the fifth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. In the sixth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.33–2.54 Å. In the seventh Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with two MoS6 octahedra, and edges with four ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. In the eighth Re3+ site, Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, edges with three MoS6 octahedra, and edges with three ReS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six MoS6 octahedra and corners with six ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.25–2.28 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three MoS6 octahedra and corners with nine ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Cu–S bond distances ranging from 2.26–2.28 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fifth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. In the sixth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the ninth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Both S–Re bond lengths are 2.34 Å. In the eleventh S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe3 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twelfth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. The S–Mo bond length is 2.35 Å. Both S–Re bond lengths are 2.34 Å. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. The S–Mo bond length is 2.35 Å. The S–Re bond length is 2.34 Å. In the fifteenth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventeenth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. The S–Re bond length is 2.53 Å. In the eighteenth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe2Mo tetrahedra. The S–Mo bond length is 2.59 Å. Both S–Re bond lengths are 2.53 Å. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two Re3+ atoms. In the twenty-first S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra. Both S–Re bond lengths are 2.55 Å. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-third S2- site, S2- is bonded to two Mo+5.33+, one Re3+, and one Fe2+ atom to form distorted SFeReMo2 tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-fourth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SFeRe2Mo tetrahedra. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Re3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo+5.33+ and one Re3+ atom. In the twenty-seventh S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe2Mo tetrahedra. In the twenty-eighth S2- site, S2- is bonded to one Mo+5.33+, two Re3+, and one Cu1+ atom to form distorted SCuRe2Mo tetrahedra that share corners with three SCuRe2Mo tetrahedra and edges with three SCuRe3 tetrahedra. In the twenty-ninth S2- site, S2- is bonded to one Mo+5.33+, two equivalent Re3+, and one Fe2+ atom to form distorted SFeRe2Mo tetrahedra that share corners with three SFeReMo2 tetrahedra and edges with three SCuRe3 tetrahedra. In the thirtieth S2- site, S2- is bonded to three Re3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(MoS2)12 by Materials Project

Al(MoS2)12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.55 Å. In the fifth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the sixth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the seventh Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the eighth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the ninth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. All Al–S bond lengths are 2.26 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the twelfth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fifteenth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+3.75+ and one Al3+ atom. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(MoS2)2 by Materials Project

Cr(MoS2)2 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 distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 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 CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 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 CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–S bond distances ranging from 2.38–2.64 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 CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mo–S bond distances ranging from 2.37–2.64 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.45–2.51 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.45–2.53 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 Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms.

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 OSTI2020

Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–S bond distances ranging from 2.40–2.62 Å. There are two 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 equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.61 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent MoS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Mo2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
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 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 OSTI2020

Materials Data on Al(MoS2)4 by Materials Project

Al(MoS2)4 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 AlS4 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 2.34–2.63 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 AlS4 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. Al3+ is bonded to four S2- atoms to form AlS4 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 Al–S bond lengths are 2.29 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 in a 3-coordinate geometry to three Mo+3.25+ atoms. In the third S2- site, S2- is bonded to three Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.

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 Mo4HS8 by Materials Project

(MoS2)2Mo2HS4 crystallizes in the orthorhombic Pmm2 space group. The structure is one-dimensional and consists of one Mo2HS4 ribbon oriented in the (1, 0, 0) direction and one MoS2 ribbon oriented in the (1, 0, 0) direction. In the Mo2HS4 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.39 Å) and four longer (2.48 Å) Mo–S bond lengths. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Mo+3.75+ and one H1+ atom. In the MoS2 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3(MoS2)8 by Materials Project

Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with four AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.68 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with five AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Al–S bond lengths are 2.17 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.31 Å) and two longer (2.33 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.88+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.88+ atoms. In the third S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2MoS4 by Materials Project

MoV2S4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with two equivalent MoS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two V3+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three V3+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V3+ and one Mo2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Mo2+ atoms.

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 Rb2Mo15S19 by Materials Project

Rb2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.68 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four S2- atoms to form MoS4 trigonal pyramids that share corners with three equivalent MoS6 octahedra, corners with two equivalent MoS5 square pyramids, corners with three equivalent MoS4 trigonal pyramids, an edgeedge with one MoS5 square pyramid, and a faceface with one MoS5 square pyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Mo–S bond distances ranging from 2.29–2.43 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent MoS4 trigonal pyramids, edges with four equivalent MoS5 square pyramids, an edgeedge with one MoS4 trigonal pyramid, and a faceface with one MoS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–S bond distances ranging from 2.41–2.75 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with two equivalent MoS5 square pyramids, corners with six equivalent MoS4 trigonal pyramids, and faces with two equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to six Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.

36 MATERIALS SCIENCE↗