DOI: 10.17188/1301076
title: Materials Data on LiNb7O12 by Materials Project

description: LiNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.95 Å. There are seven inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ 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 NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the second Nb+3.29+ site, Nb+3.29+ 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 47°. There are a spread of Nb–O bond distances ranging from 2.04–2.18 Å. In the third Nb+3.29+ site, Nb+3.29+ 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 2.02–2.18 Å. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the fifth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Nb–O bond distances ranging from 2.05–2.13 Å. In the sixth Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.06–2.17 Å. In the seventh Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.29+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Nb+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to four Nb+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.29+ atoms.