Materials Data on Nb4V2Si5 by Materials Project

Abstract

Nb4V2Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+2.40- atoms to form a mixture of face, edge, and corner-sharing NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.69–2.87 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.52–2.82 Å. V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.51 Å. There are a spread of V–Si bond distances ranging from 2.48–2.68 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 Nb2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Nb2+, two equivalent V2+, and three equivalent Si+2.40- atoms. There are one shorter (2.59 Å) and two longer (2.83 Å) Si–Si bond lengths.