Materials Data on RbCuBr3 by Materials Project

Abstract

RbCuBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to twelve 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 CuBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.65–3.68 Å. Cu2+ is bonded to six Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.59 Å) and two longer (2.60 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.