Materials Data on Cs2Xe(BrF7)4 by Materials Project

Abstract

XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.