Materials Data on V6O5F19 by Materials Project

Abstract

(VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.07 Å. In the second V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.32 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.78 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms.