Materials Data on W7(OF5)6 by Materials Project

Abstract

W7(OF5)6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three W7(OF5)6 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six equivalent O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All W–O bond lengths are 1.94 Å. In the second W6+ site, W6+ is bonded to one O2- and five F1- atoms to form corner-sharing WOF5 octahedra. The corner-sharing octahedral tilt angles are 30°. The W–O bond length is 1.92 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) W–F bond length. O2- is bonded in a bent 150 degrees 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.