Materials Data on V4GeS8 by Materials Project

Abstract

V4GeS8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GeS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.27–2.57 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with three equivalent GeS4 tetrahedra, edges with four equivalent VS6 octahedra, and edges with two equivalent VS6 pentagonal pyramids. There are a spread of V–S bond distances ranging from 2.26–2.62 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six equivalent VS6 octahedra and corners with six equivalent VS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. 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 V3+ atoms. In the second S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth S2- site, S2- is bonded to three V3+ and one Ge4+ atom to form a mixture of corner and edge-sharing SV3Ge tetrahedra.