Materials Data on V4O7F5 by Materials Project

Abstract

V4O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first 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 17–31°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are a spread of V–F bond distances ranging from 1.92–2.05 Å. In the second V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of V–O bond distances ranging from 1.67–2.19 Å. There is one shorter (1.95 Å) and one longer (1.96 Å) V–F bond length. In the third V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of V–O bond distances ranging from 1.68–2.09 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the fourth V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of V–O bond distances ranging from 1.67–2.20 Å. Both V–F bond lengths are 1.95 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. There are five 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 V+4.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms.