Materials Data on Cs2CeCuI6 by Materials Project

Abstract

Cs2CeCuI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent CeI6 octahedra, and faces with four equivalent CuI6 octahedra. All Cs–I bond lengths are 4.27 Å. Ce3+ is bonded to six equivalent I1- atoms to form CeI6 octahedra that share corners with six equivalent CuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–I bond lengths are 3.14 Å. Cu1+ is bonded to six equivalent I1- atoms to form CuI6 octahedra that share corners with six equivalent CeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.90 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom.