Materials Data on CsCuCl3 by Materials Project

Abstract

CsCuCl3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–3.76 Å. Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.89 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.