Materials Data on LiNbWO7 by Materials Project

Abstract

Li2O2(NbWO6)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two Li2O2 ribbons oriented in the (1, 0, 0) direction and one NbWO6 framework. In each Li2O2 ribbon, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.90 Å. O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the NbWO6 framework, Nb is bonded to six O 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 37–44°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. W is bonded to six O 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 35–37°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms.