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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V8GaGeS16 by Materials Project

V8GaGeS16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. In the second V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ge–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 V+3.12+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.12+ atoms. In the third S2- site, S2- is bonded to three V+3.12+ and one Ga3+ atom to form a mixture of corner and edge-sharing SV3Ga tetrahedra. In the fourth S2- site, S2- is bonded to three V+3.12+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three equivalent SV3Ge tetrahedra and edges with three SV3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V12Ga(GeS12)2 by Materials Project

V12Ga(GeS12)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent V+3.08+ sites. In the first V+3.08+ site, V+3.08+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the second V+3.08+ site, V+3.08+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.08+ site, V+3.08+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.29 Å) and three longer (2.56 Å) V–S bond lengths. In the fourth V+3.08+ site, V+3.08+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the fifth V+3.08+ site, V+3.08+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ga–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Ge–S bond lengths are 2.29 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.08+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the second S2- site, S2- is bonded to three V+3.08+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra. In the third S2- site, S2- is bonded to three V+3.08+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.08+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.08+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.08+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.08+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.08+ atoms. In the ninth S2- site, S2- is bonded to three V+3.08+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra. In the tenth S2- site, S2- is bonded to three V+3.08+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V20Ga2Ge3S40 by Materials Project

V20Ga2Ge3S40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent V+3.10+ sites. In the first V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the second V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the fourth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the fifth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the sixth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the seventh V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the eighth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three GeS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the ninth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the tenth V+3.10+ site, V+3.10+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Ge–S bond lengths are 2.29 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Ge–S bond lengths are 2.29 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.10+ atoms. In the eleventh S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the twelfth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the thirteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the seventeenth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the eighteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the nineteenth S2- site, S2- is bonded to three V+3.10+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the twentieth S2- site, S2- is bonded to three V+3.10+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V12Ga2GeS24 by Materials Project

V12Ga2GeS24 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. In the second V+3.17+ site, V+3.17+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.17+ site, V+3.17+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.30 Å) and three longer (2.54 Å) V–S bond lengths. In the fifth V+3.17+ site, V+3.17+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.28 Å) and two longer (2.29 Å) Ge–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fifth S2- site, S2- is bonded to three V+3.17+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the sixth S2- site, S2- is bonded to three V+3.17+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the seventh S2- site, S2- is bonded to three V+3.17+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three SV3Ge tetrahedra and edges with three SV3Ga tetrahedra. In the eighth S2- site, S2- is bonded to three V+3.17+ and one Ga3+ atom to form a mixture of edge and corner-sharing SV3Ga tetrahedra. In the ninth S2- site, S2- is bonded to three V+3.17+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V20Ga(GeS10)4 by Materials Project

V20Ga(GeS10)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent V+3.05+ sites. In the first V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.59 Å. In the second V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.28–2.62 Å. In the third V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, edges with five VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.29–2.55 Å. In the fourth V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with five VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. There are a spread of V–S bond distances ranging from 2.27–2.57 Å. In the fifth V+3.05+ site, V+3.05+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with four VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.58 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with eight VS6 octahedra and corners with four equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with ten VS6 octahedra and corners with two equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.28 Å) and two longer (2.29 Å) Ge–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the second S2- site, S2- is bonded to three V+3.05+ and one Ga3+ atom to form SV3Ga tetrahedra that share corners with three equivalent SV3Ga tetrahedra and edges with three SV3Ge tetrahedra. In the third S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the fifth S2- site, S2- is bonded to three V+3.05+ and one Ge4+ atom to form a mixture of edge and corner-sharing SV3Ge tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.05+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.05+ atoms.

36 MATERIALS SCIENCE↗