Materials Data on Rb2HgAuBr6 by Materials Project

Abstract

Rb2AuHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent AuBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 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 Hg–Br bond lengths are 2.84 Å. Br1- is bonded to four equivalent Rb1+, one Au2+, and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.