Materials Data on Li4WO6 by Materials Project

Abstract

Li4WO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent WO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with ten LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Li and one W atom to form a mixture of edge and corner-sharing OLi4W square pyramids. In the second O site, O is bonded to four Li and one W atom to form a mixture of edge and corner-sharing OLi4W square pyramids.