Materials Data on Cs2GaAuBr6 by Materials Project

Abstract

Cs2AuGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 AuBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 3.88 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.83 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 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 Ga–Br bond lengths are 2.65 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Ga3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.