Materials Data on V3(O2F)2 by Materials Project

Abstract

V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO5F octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.95 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.08 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO5F octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.79 Å) and four longer (1.98 Å) V–O bond length. The V–F bond length is 2.37 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All V–O bond lengths are 2.00 Å. Both V–F bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.