Materials Data on Rb2CuCl4 by Materials Project

Abstract

Rb2CuCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.50 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.47 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb4Cu2 octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.