Materials Data on V4GaS8 by Materials Project

Abstract

GaV4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. V+3.25+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent VS6 octahedra. There are three shorter (2.31 Å) and three longer (2.54 Å) V–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ga–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent V+3.25+ and one Ga3+ atom to form a mixture of corner and edge-sharing SV3Ga tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.25+ atoms.