Materials Data on V8GaGeS16 by Materials Project

Abstract

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.