Materials Data on Li2ReO3 by Materials Project

Abstract

Li2ReO3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with three equivalent ReO6 octahedra, corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ReO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent ReO6 octahedra, edges with six equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. All Re–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Li1+ and two equivalent Re4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Re2 pentagonal pyramids.