Materials Data on V5B6 by Materials Project

Abstract

V5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of V–B bond distances ranging from 2.24–2.33 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of V–B bond distances ranging from 2.22–2.33 Å. In the third V+2.40+ site, V+2.40+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are eight shorter (2.30 Å) and four longer (2.36 Å) V–B bond lengths. There are three inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to seven V+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six V+2.40+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to seven V+2.40+ and two equivalent B2- atoms. Both B–B bond lengths are 1.80 Å.