Materials Data on Li7SbO6 by Materials Project

Abstract

Li7SbO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 SbO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.43 Å) Li–O bond lengths. 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 SbO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Li–O bond distances ranging from 1.89–2.05 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 SbO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two 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.