Materials Data on Li2WO4 by Materials Project

Abstract

Li2WO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with four equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent WO6 octahedra, and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (1.98 Å) and two longer (2.04 Å) Li–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with three equivalent WO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of W–O bond distances ranging from 1.80–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent W6+ atoms to form distorted OLi2W3 square pyramids that share corners with six equivalent OLi3W tetrahedra, edges with four equivalent OLi2W3 square pyramids, and edges with four equivalent OLi3W tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one W6+ atom to form OLi3W tetrahedra that share corners with three equivalent OLi2W3 square pyramids, corners with six equivalent OLi3W tetrahedra, edges with two equivalent OLi2W3 square pyramids, and an edgeedge with one OLi3W tetrahedra.