Materials Data on V4(OF3)3 by Materials Project

Abstract

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. The V–O bond length is 1.68 Å. There is four shorter (1.98 Å) and one longer (2.01 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is one shorter (1.67 Å) and one longer (2.11 Å) V–O bond length. There is two shorter (1.97 Å) and two longer (1.98 Å) V–F bond length. In the third V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There is one shorter (1.66 Å) and one longer (2.12 Å) V–O bond length. There is three shorter (1.97 Å) and one longer (1.98 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.