Materials Data on Cs2Li4UO6 by Materials Project

Abstract

Cs2Li4UO6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.87 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.17 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share faces with two equivalent UO6 octahedra. All Li–O bond lengths are 2.50 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share faces with two equivalent LiO6 octahedra. All U–O bond lengths are 2.09 Å. O2- is bonded in a 5-coordinate geometry to one Cs1+, three Li1+, and one U6+ atom.