Materials Data on WOF4 by Materials Project

Abstract

WOF4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two WOF4 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. Both W–O bond lengths are 1.92 Å. There is three shorter (1.88 Å) and one longer (1.89 Å) W–F bond length. In the second W6+ site, W6+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. Both W–O bond lengths are 1.92 Å. All W–F bond lengths are 1.89 Å. O2- is bonded in a linear geometry to two W6+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.