Materials Data on V2OF5 by Materials Project

Abstract

V2OF5 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first 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 37–48°. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.97–2.00 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 37–48°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. There are five 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 distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 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.