Materials Data on V5Si3 by Materials Project

Abstract

V5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six Si4- atoms to form VSi6 octahedra that share corners with six equivalent VSi6 octahedra, corners with sixteen equivalent VSi5 trigonal bipyramids, and faces with eight equivalent VSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–50°. There are four shorter (2.42 Å) and two longer (2.76 Å) V–Si bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to five Si4- atoms to form VSi5 trigonal bipyramids that share corners with four equivalent VSi6 octahedra, corners with twelve equivalent VSi5 trigonal bipyramids, edges with seven equivalent VSi5 trigonal bipyramids, faces with two equivalent VSi6 octahedra, and a faceface with one VSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of V–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten V+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight V+2.40+ and one Si4- atom. The Si–Si bond length is 2.32 Å.