Materials Data on RbCuCl3 by Materials Project

Abstract

RbCuCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.54 Å) and four longer (3.67 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.