Materials Data on V12Ga(GeS12)2 by Materials Project

Abstract

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.