Materials Data on LiIn(WO4)2 by Materials Project
LiInW2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–O bond distances ranging from 2.15–2.39 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 InO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 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 W6+, and one In3+ atom.