Materials Data on LiTb(WO4)2 by Materials Project

Abstract

LiTbW2O8 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent TbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Tb–O bond distances ranging from 2.25–2.38 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TbO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of W–O bond distances ranging from 1.83–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Tb3+, and one W6+ atom.