Materials Data on V3Se4 by Materials Project

Abstract

V3Se4 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 Se2- atoms to form a mixture of distorted edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.44–2.77 Å. In the second V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.53 Å) and four longer (2.58 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms.