Materials Data on Li8NbO6 by Materials Project

Abstract

Li8NbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Li–O bond distances ranging from 1.89–2.04 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 LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.55 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.