DOI: 10.17188/1727248
title: Materials Data on V12Ga2GeS24 by Materials Project

description: 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.