Materials Data on Rb2Cu(BrCl)2 by Materials Project

Abstract

Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.68 Å. All Rb–Cl bond lengths are 3.41 Å. Cu2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Br bond lengths are 2.56 Å. There are two shorter (2.26 Å) and two longer (2.91 Å) Cu–Cl bond lengths. Br1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.