Materials Data on V6Si5 by Materials Project

Abstract

V6Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.42 Å. There are a spread of V–Si bond distances ranging from 2.44–2.56 Å. In the second V2+ site, V2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.55–2.75 Å. In the third V2+ site, V2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing VSi7 pentagonal bipyramids. There are a spread of V–Si bond distances ranging from 2.37–2.69 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight V2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven V2+ and three equivalent Si+2.40- atoms. There are one shorter (2.44 Å) and two longer (2.77 Å) Si–Si bond lengths.