Materials Data on Cs2SCl6F by Materials Project

Abstract

(Cs2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs is bonded to twelve equivalent Cl 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 3.66 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.31 Å. Cl is bonded to four equivalent Cs and one S atom to form a mixture of distorted face, edge, and corner-sharing ClCs4S square pyramids.