Materials Data on Li8TbO6 by Materials Project

Abstract

Li8TbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.62 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Tb4+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Tb–O bond lengths are 2.28 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Tb4+ atom.