Materials Data on Cs2ThCl6 by Materials Project

Abstract

Cs2ThCl6 crystallizes in the trigonal P-3m1 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 three equivalent ThCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent ThCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.83–3.90 Å. Th4+ is bonded to six equivalent Cl1- atoms to form ThCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Th–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Th4+ atom.