Materials Data on Li2TeWO6 by Materials Project

Abstract

Li2WTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent WO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–69°. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent WO6 octahedra, corners with three equivalent LiO4 tetrahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–2.31 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one W6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one W6+, and one Te4+ atom.