Materials Data on LiGd(WO4)2 by Materials Project

Abstract

LiGd(WO4)2 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 GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 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 46–64°. There are four shorter (2.28 Å) and two longer (2.42 Å) Gd–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of W–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, 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 Gd3+, and one W6+ atom.