DOI: 10.17188/1207356
title: Materials Data on Li7NbO6 by Materials Project

description: Li7NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent NbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted pentagonal pyramidal geometry to five Li1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom.