Materials Data on LiLuO2 by Materials Project

Abstract

LiLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.32 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Lu–O bond lengths are 2.22 Å. O2- is bonded to three equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLi3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.