Materials Data on Li2Nb2W2O13 by Materials Project

Abstract

Li2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. 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 30–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. 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 29–41°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. There are seven 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 tetrahedral geometry to two equivalent Li and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.