Materials Data on V2OF5 by Materials Project

Abstract

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of V–F bond distances ranging from 1.95–1.99 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. In the third V+3.50+ site, V+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There is one shorter (1.69 Å) and one longer (2.08 Å) V–O bond length. There is three shorter (1.97 Å) and one longer (1.98 Å) V–F bond length. In the fourth V+3.50+ site, V+3.50+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. Both V–O bond lengths are 1.98 Å. There is two shorter (1.95 Å) and two longer (1.99 Å) V–F bond length. In the fifth V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There is three shorter (1.97 Å) and three longer (1.98 Å) V–F bond length. In the sixth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.