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All sourcesNASA NTRSDOE OSTI
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 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 GaSi(MoS2)4 by Materials Project

GaSi(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (2.93 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra. All Ga–S bond lengths are 2.50 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Si–S bond lengths are 2.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaGe(MoS2)4 by Materials Project

GaGe(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (3.01 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Ga–S bond lengths are 2.34 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.

36 MATERIALS SCIENCE↗