Materials Data on Rb2Cr(BrCl)2 by Materials Project

Abstract

Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.62 Å) and four longer (3.64 Å) Rb–Br bond lengths. There are two shorter (3.45 Å) and two longer (3.46 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.62 Å. There are two shorter (2.46 Å) and two longer (2.67 Å) Cr–Cl bond lengths. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.