Materials Data on V5Se8 by Materials Project

Abstract

V5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. All V–Se bond lengths are 2.56 Å. In the second V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–Se bond distances ranging from 2.45–2.64 Å. In the third V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–Se bond distances ranging from 2.45–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.20+ atoms. In the second Se2- site, Se2- is bonded to four V+3.20+ atoms to form a mixture of distorted corner and edge-sharing SeV4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms.