Materials Data on LiLaNb4O12 by Materials Project

Abstract

LiLaNb4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.81 Å) Li–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.81 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.