Materials Data on LiLu(WO4)2 by Materials Project

Abstract

LiLu(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.19–2.25 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LuO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Lu3+, 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 Lu3+ and two equivalent W6+ atoms.