Materials Data on VOF by Materials Project

Abstract

VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first 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 48–52°. There is one shorter (1.93 Å) and two longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.10–2.15 Å. In the second 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 47–54°. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. There are a spread of V–F bond distances ranging from 2.10–2.14 Å. In the third 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 47–54°. There is one shorter (1.91 Å) and two longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.13–2.15 Å. There are three 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.