Materials Data on Cs2SBrCl6 by Materials Project

Abstract

Cs2SCl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. S1- is bonded to six equivalent Cl1- atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S1- atom.