Materials Data on V6InS8 by Materials Project

Abstract

InV6S8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent V+2.17+ sites. In the first V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (3.00 Å) and three longer (3.23 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids.