Materials Data on Li5La3Nb2O12 by Materials Project

Abstract

Li5La3Nb2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–O bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent O2- atoms. All Li–La bond lengths are 2.32 Å. All Li–O bond lengths are 2.14 Å. La3+ is bonded in a 10-coordinate geometry to two equivalent Li1+ and eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent La3+, and one Nb5+ atom.