Materials Data on V3S4 by Materials Project

Abstract

V3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.39 Å) and four longer (2.44 Å) V–S bond lengths. In the second V+2.67+ site, V+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.31–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.67+ atoms.