Materials Data on Li3(WO3)8 by Materials Project

Abstract

Li3(WO3)8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.15 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.16 Å. W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two equivalent W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent W+5.62+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent W+5.62+ atoms.