Materials Data on LiNb8O14 by Materials Project

Abstract

LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms.