Materials Data on LiLa2Nb8O24 by Materials Project

Abstract

Li(LaNb4O12)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional and consists of two lithium molecules and one LaNb4O12 framework. In the LaNb4O12 framework, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent La and two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Nb atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one La and two equivalent Nb atoms.