Materials Data on Cs4BiSbCl12 by Materials Project

Abstract

Cs4BiSbCl12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent BiCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.08 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Bi–Cl bond lengths are 2.73 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.42 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the third Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom.