Materials Data on Li7SbO6 by Materials Project

Abstract

Li7SbO6 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 distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–61°. There are a spread of Li–O bond distances ranging from 1.88–2.10 Å. In the second 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 SbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with ten LiO4 tetrahedra, edges with three equivalent SbO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.63 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 SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Li–O bond distances ranging from 1.85–2.03 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 SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Li–O bond distances ranging from 1.90–2.01 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 SbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with ten LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 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 Sb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb5+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi5Sb pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi6Sb pentagonal bipyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb5+ atom.