Materials Data on V7S8 by Materials Project

Abstract

V7S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.42 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.39 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form a mixture of distorted edge and corner-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.