Materials Data on Cs3Sb2Cl9 by Materials Project

Abstract

Cs3Sb2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.71–4.11 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.67–4.14 Å. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.53 Å) and three longer (2.85 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.