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 two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is one shorter (1.67 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 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 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There is one shorter (1.66 Å) and one longer (2.14 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the fourth 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 21–30°. There are a spread of V–O bond distances ranging from 1.67–2.15 Å. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted 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 bent 150 degrees 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 bent 150 degrees 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.