Materials Data on V5Si2B by Materials Project

Abstract

V5BSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.20+ sites. In the first V+2.20+ site, V+2.20+ is bonded to two equivalent B3- and four equivalent Si4- atoms to form VSi4B2 octahedra that share corners with six equivalent VSi4B2 octahedra, corners with sixteen equivalent VVSi3B2 pentagonal pyramids, and faces with eight equivalent VVSi3B2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–50°. Both V–B bond lengths are 2.70 Å. All V–Si bond lengths are 2.36 Å. In the second V+2.20+ site, V+2.20+ is bonded to one V+2.20+, two equivalent B3-, and three equivalent Si4- atoms to form distorted VVSi3B2 pentagonal pyramids that share corners with four equivalent VSi4B2 octahedra, corners with twelve equivalent VVSi3B2 pentagonal pyramids, edges with seven equivalent VVSi3B2 pentagonal pyramids, faces with two equivalent VSi4B2 octahedra, and a faceface with one VVSi3B2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–66°. The V–V bond length is 2.42 Å. Both V–B bond lengths are 2.46 Å. There are one shorter (2.42 Å) and two longer (2.51 Å) V–Si bond lengths. B3- is bonded in a 10-coordinate geometry to ten V+2.20+ atoms. Si4- is bonded in a 9-coordinate geometry to eight V+2.20+ and one Si4- atom. The Si–Si bond length is 2.29 Å.