Materials Data on V3OF11 by Materials Project

Abstract

VF4V2OF7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 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 27–32°. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.96 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven 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 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 bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.96 Å) V–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å.