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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 OSTI2020

Materials Data on Ti(MoS2)2 by Materials Project

Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. 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 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGaMo3S8 by Materials Project

VMo3GaS8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. Mo+3.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent VS6 octahedra and corners with nine equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are three shorter (2.30 Å) and one longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.33+ 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 one V3+, two equivalent Mo+3.33+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one V3+ and two equivalent Mo+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoS8 by Materials Project

Ta2MoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2MoS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2MoS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent MoS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one MoS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.49 Å) Ta–S bond lengths. Mo2+ is bonded to six equivalent S2- atoms to form MoS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent MoS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.50+ and three equivalent Mo2+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.48 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeRe2(MoS4)2 by Materials Project

Re2Fe(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are two shorter (2.27 Å) and two longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeReMo2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Re2Ni(MoS4)2 by Materials Project

Re2Ni(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.53 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SRe2NiMo tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SReNiMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Ge(MoS2)8 by Materials Project

Ga2Ge(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two equivalent GaS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.60 Å. In the second Mo+2.75+ site, Mo+2.75+ 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 MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with four equivalent MoS5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.31 Å) and two longer (2.33 Å) Ga–S bond lengths. Ge4+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mo+2.75+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to three equivalent Mo+2.75+ 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+2.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoS3 by Materials Project

NbMoS3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nb4+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with six equivalent NbS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–S bond distances ranging from 2.45–2.80 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent NbS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one NbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb4+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb4+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoRe2(MoS4)2 by Materials Project

Re2Co(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoReMo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMoS3 by Materials Project

TiMoS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent MoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–S bond distances ranging from 2.42–2.54 Å. Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with four equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Mo–S bond distances ranging from 2.36–2.61 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti4+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti4+ and one Mo2+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoS10 by Materials Project

Ta4MoS10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoS10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.50 Å) Ta–S bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Ta–S bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Ta–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four TaS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(MoS2)4 by Materials Project

Al(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.35 Å) and three longer (2.62 Å) Mo–S bond lengths. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent MoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Al–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first 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. In the second 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 TaMoS4 by Materials Project

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one TaMoS4 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.47 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoS4 by Materials Project

NbMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbMoS4 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.49 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are one shorter (2.43 Å) and five longer (2.44 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3MoS8 by Materials Project

TaMoS4(TaS2)2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction and two TaS2 sheets oriented in the (1, 0, 0) direction. In each TaMoS4 sheet, Ta+4.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. There are two shorter (2.44 Å) and four longer (2.45 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta+4.33+ and two equivalent Mo3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.33+ and one Mo3+ atom. In each TaS2 sheet, there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are four shorter (2.48 Å) and two longer (2.49 Å) Ta–S bond lengths. In the second Ta+4.33+ site, Ta+4.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaMoS4 by Materials Project

TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mo2S3 by Materials Project

Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MoS2 by Materials Project

MoS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.52 Å. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗