Materials Data on Rb2BrCl6F by Materials Project

Abstract

Rb2BrCl6F 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.47 Å. Cl1- is bonded to four equivalent Rb1+, one Br5+, and one F1- atom to form a mixture of distorted edge, corner, and face-sharing ClRb4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.65 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.