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 10–42°. There are a spread of V–O bond distances ranging from 1.67–1.95 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) V–F bond lengths. 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 10–42°. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. There is one shorter (1.87 Å) and one longer (2.01 Å) V–F bond length. 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 25–33°. There is two shorter (1.78 Å) and two longer (1.92 Å) V–O bond length. Both V–F bond lengths are 1.94 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 21–39°. There is two shorter (1.81 Å) and two longer (1.90 Å) V–O bond length. Both V–F bond lengths are 1.89 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 distorted linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a distorted 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.