Materials Data on CsBr2F7 by Materials Project

Abstract

CsBr2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.84–2.15 Å. In the second Br site, Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.83–2.16 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and 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 trigonal non-coplanar geometry to one Cs and two Br atoms. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Br atom.