Materials Data on V9InS12 by Materials Project

Abstract

V9InS12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.57 Å. In the second V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the third V+2.33+ site, V+2.33+ is bonded to six S2- atoms to form a mixture of corner, edge, 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 2.33–2.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.08 Å. In the second In3+ site, In3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.33+ and one In3+ atom. In the fourth S2- site, S2- is bonded to six V+2.33+ atoms to form distorted face-sharing SV6 pentagonal pyramids.