Materials Data on Cs3HoCl6 by Materials Project

Abstract

Cs3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Cs–Cl bond lengths are 4.22 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.32 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Ho3+ atom.