Materials Data on V3OF11 by Materials Project

Abstract

(VF4)2VOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.84–2.08 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.82–2.08 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. Both V–O bond lengths are 1.90 Å. There is two shorter (1.85 Å) and two longer (1.92 Å) V–F bond length. In the second V+4.33+ site, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. Both V–O bond lengths are 1.81 Å. There is two shorter (1.84 Å) and two longer (2.05 Å) V–F bond length. O2- is bonded in a distorted linear geometry to two V+4.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.