Materials Data on LiNb8O10 by Materials Project

Abstract

LiNb8O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Li–O bond lengths are 1.98 Å. There are two inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent LiO4 tetrahedra and edges with four equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.16–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four Nb+2.38+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+2.38+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.38+ atoms.