Materials Data on RbAuBr3 by Materials Project

Abstract

RbAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All Rb–Br bond lengths are 3.84 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.72 Å. Br1- is bonded to four equivalent Rb1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.