Materials Data on WOF3 by Materials Project

Abstract

WOF3 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four WOF3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.93 Å. There are two shorter (1.88 Å) and two longer (2.12 Å) W–F bond lengths. In the second W5+ site, W5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 5°. Both W–O bond lengths are 1.93 Å. There are two shorter (1.88 Å) and two longer (2.12 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two W5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one W5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W5+ atom.