Materials Data on Li8BiO6 by Materials Project

Abstract

Li8BiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.95 Å) and one longer (2.09 Å) Li–O bond lengths. Bi is bonded to four O atoms to form BiO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are three shorter (2.13 Å) and one longer (2.17 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Li and one Bi atom to form corner-sharing OLi4Bi trigonal bipyramids. In the second O site, O is bonded in a 7-coordinate geometry to seven Li atoms. In the third O site, O is bonded in a 7-coordinate geometry to six Li and one Bi atom.