Materials Data on V2(OF)3 by Materials Project

Abstract

V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are a spread of V–F bond distances ranging from 1.88–2.15 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–36°. There are a spread of V–O bond distances ranging from 1.67–1.97 Å. There are a spread of V–F bond distances ranging from 1.96–2.11 Å. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of V–O bond distances ranging from 1.69–2.06 Å. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There is two shorter (1.69 Å) and one longer (2.09 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.19 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of V–O bond distances ranging from 1.67–1.98 Å. There are a spread of V–F bond distances ranging from 1.99–2.04 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–36°. There is two shorter (1.69 Å) and one longer (2.10 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms.