Materials Data on Cs2CeCuCl6 by Materials Project

Abstract

Cs2CeCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CeCl6 octahedra, and faces with four equivalent CuCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.80 Å) Cs–Cl bond lengths. Ce3+ is bonded to six Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.76 Å. Cu1+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.56–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom.