Materials Data on V4O7F5 by Materials Project

Abstract

V4O7F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. There are one shorter (2.02 Å) and one longer (2.11 Å) V–F bond lengths. In the second V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of V–O bond distances ranging from 1.66–1.92 Å. There are a spread of V–F bond distances ranging from 1.88–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.75+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.75+ atoms.