Materials Data on V3OF11 by Materials Project

Abstract

(VF4)2VOF3 crystallizes in the monoclinic P2_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, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. 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 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 bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.76 Å. In the eighth 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. In the VOF3 sheet, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There is one shorter (1.66 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.23 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.33+ atoms. There are three 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 1-coordinate geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.