Materials Data on Cs3AuBr6 by Materials Project

Abstract

Cs3AuBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All Cs–Br bond lengths are 4.26 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.34 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to five Cs1+ and one Au3+ atom.