Materials Data on Li6UO6 by Materials Project

Abstract

Li6UO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent UO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one UO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with twelve equivalent LiO4 trigonal pyramids and edges with six equivalent LiO4 trigonal pyramids. All U–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Li1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OLi4U trigonal bipyramids.