Materials Data on V3(OF3)2 by Materials Project

Abstract

V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both V–O bond lengths are 2.06 Å. There is two shorter (1.96 Å) and two longer (1.98 Å) V–F bond length. In the second V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.85 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.33+ atoms.