Materials Data on Cs2SbCl6 by Materials Project

Abstract

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.44 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to four equivalent Cs and one Sb atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of edge, corner, and face-sharing ClCs4Sb square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Sb square pyramids.