Materials Data on Cs3Sb2I9 by Materials Project

Abstract

Cs3Sb2I9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent SbI6 octahedra. There are six shorter (4.34 Å) and six longer (4.39 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six CsI12 cuboctahedra, and faces with five equivalent SbI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.35 Å. Sb3+ is bonded to six I1- atoms to form SbI6 octahedra that share corners with three equivalent SbI6 octahedra and faces with eight CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.18 Å) Sb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ICs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom.