Materials Data on LiNbWO6 by Materials Project

Abstract

LiNbWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.65 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.