Materials Data on V4O5F7 by Materials Project

Abstract

V4O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of V–O bond distances ranging from 1.67–1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.07 Å. In the second V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of V–O bond distances ranging from 1.69–2.10 Å. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is one shorter (1.69 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is one shorter (1.70 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V+4.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two V+4.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms.