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 seven S2- atoms to form a mixture of distorted edge and face-sharing VS7 pentagonal bipyramids. There are a spread of V–S bond distances ranging from 2.42–2.55 Å. In the second V+2.67+ site, V+2.67+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.40 Å) and four longer (3.01 Å) V–S bond lengths. 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 6-coordinate geometry to six V+2.67+ atoms.