Materials Data on Rb2Cd(IBr)2 by Materials Project

Abstract

Rb2Cd(IBr)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent I1- and four Br1- atoms. There are two shorter (3.81 Å) and two longer (4.03 Å) Rb–I bond lengths. There are two shorter (3.48 Å) and two longer (3.74 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and three Br1- atoms to form distorted RbI4Br3 pentagonal bipyramids that share corners with six equivalent RbI4Br3 pentagonal bipyramids, corners with three equivalent CdI2Br2 tetrahedra, and edges with two equivalent CdI2Br2 tetrahedra. There are two shorter (3.77 Å) and two longer (4.07 Å) Rb–I bond lengths. There are a spread of Rb–Br bond distances ranging from 3.39–3.82 Å. Cd2+ is bonded to two equivalent I1- and two Br1- atoms to form CdI2Br2 tetrahedra that share corners with three equivalent RbI4Br3 pentagonal bipyramids and edges with two equivalent RbI4Br3 pentagonal bipyramids. Both Cd–I bond lengths are 2.82 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cd–Br bond lengths. I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cd2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Rb1+ and one Cd2+ atom to form distorted BrRb3Cd trigonal pyramids that share corners with three equivalent BrRb4Cd trigonal bipyramids, corners with two equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb4Cd trigonal bipyramids. In the second Br1- site, Br1- is bonded to four Rb1+ and one Cd2+ atom to form distorted BrRb4Cd trigonal bipyramids that share corners with four equivalent BrRb4Cd trigonal bipyramids, corners with three equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb3Cd trigonal pyramids.