DOI: 10.17188/1306305
title: Materials Data on VOF by Materials Project

description: VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent V3+ sites. In the first 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°. There is one shorter (1.93 Å) and one longer (1.94 Å) V–O bond length. There are two shorter (2.06 Å) and two longer (2.07 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.89 Å) and two longer (1.98 Å) V–O bond length. There are one shorter (2.11 Å) and two longer (2.13 Å) V–F bond lengths. In the third 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°. There is one shorter (1.93 Å) and one longer (1.94 Å) V–O bond length. All V–F bond lengths are 2.06 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.92 Å) and one longer (1.94 Å) V–O bond length. There are two shorter (2.07 Å) and two longer (2.08 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All V–O bond lengths are 2.01 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) V–F bond lengths. In the sixth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.90 Å) and two longer (1.97 Å) V–O bond length. There are two shorter (2.12 Å) and one longer (2.22 Å) V–F bond lengths. In the seventh V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.12 Å. In the eighth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.12 Å) and one longer (2.13 Å) V–F bond lengths. There are eight 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 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. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are eight 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 distorted trigonal planar geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.