Materials Data on Rb3I2Br by Materials Project

Abstract

Rb3I2Br is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (3.69 Å) and two longer (3.78 Å) Rb–I bond lengths. Both Rb–Br bond lengths are 3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Rb–I bond lengths are 3.69 Å. Both Rb–Br bond lengths are 3.68 Å. I1- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with five equivalent BrRb6 octahedra, and edges with seven equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with two equivalent BrRb6 octahedra, and edges with ten equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.