Materials Data on VOF by Materials Project

Abstract

VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.98 Å) V–O bond length. There are two shorter (2.13 Å) and one longer (2.17 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.07 Å. In the third V3+ site, V3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both V–O bond lengths are 1.94 Å. All V–F bond lengths are 2.07 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.10 Å) and one longer (2.14 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All V–O bond lengths are 2.01 Å. Both V–F bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.