Materials Data on V2O2F3 by Materials Project

Abstract

V2O2F3 crystallizes in the monoclinic Cc 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 three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the second V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are three 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 water-like geometry to two V+3.50+ atoms.