Materials Data on VOF3 by Materials Project

Abstract

VOF3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one VOF3 sheet oriented in the (-1, 0, 1) direction. V5+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.47 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.