Materials Data on V2OF5 by Materials Project

Abstract

V2OF5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the third V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like 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 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a water-like 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 distorted bent 150 degrees geometry to two V+3.50+ atoms.