Materials Data on VO2F by Materials Project

Abstract

FVO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. There is one shorter (1.86 Å) and one longer (2.00 Å) V–F bond length. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of V–O bond distances ranging from 1.66–1.95 Å. There are one shorter (2.18 Å) and one longer (2.23 Å) V–F bond lengths. In the third V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There is two shorter (1.78 Å) and two longer (1.91 Å) V–O bond length. Both V–F bond lengths are 1.96 Å. In the fourth V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is two shorter (1.80 Å) and two longer (1.90 Å) V–O bond length. Both V–F bond lengths are 1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V5+ atoms.