Materials Data on V5SiB2 by Materials Project

Abstract

V5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form distorted VSi2B3 trigonal bipyramids that share corners with four equivalent VSi2B4 octahedra, corners with twelve equivalent VSi2B3 trigonal bipyramids, edges with seven equivalent VSi2B3 trigonal bipyramids, faces with two equivalent VSi2B4 octahedra, and a faceface with one VSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.23 Å) and one longer (2.30 Å) V–B bond lengths. Both V–Si bond lengths are 2.47 Å. In the second V2+ site, V2+ is bonded to four equivalent B3- and two equivalent Si4- atoms to form distorted VSi2B4 octahedra that share corners with six equivalent VSi2B4 octahedra, corners with sixteen equivalent VSi2B3 trigonal bipyramids, and faces with eight equivalent VSi2B3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. All V–B bond lengths are 2.32 Å. Both V–Si bond lengths are 2.69 Å. B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. The B–B bond length is 1.88 Å. Si4- is bonded in a 10-coordinate geometry to ten V2+ atoms.