Materials Data on V20Ga2Ge3S40 by Materials Project

Abstract

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.