Materials Data on CsCuCl3 by Materials Project

Abstract

CsCuCl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cs–Cl bond distances ranging from 3.66–3.88 Å. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. There are three shorter (2.45 Å) and three longer (2.46 Å) Cu–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.