Materials Data on CsBrF4 by Materials Project

Abstract

CsBrF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.58 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. In the second Br site, Br is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Br–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Br atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Br atom.