Materials Data on Li8BiO6 by Materials Project

Abstract

Li8BiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li site, Li is bonded to six equivalent O atoms to form distorted LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.56 Å) Li–O bond lengths. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Bi–O bond lengths are 2.28 Å. O is bonded in a 7-coordinate geometry to six Li and one Bi atom.