Materials Data on Li8TiO6 by Materials Project

Abstract

Li8TiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three 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 TiO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.09 Å) Li–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.83 Å) and one longer (1.86 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form corner-sharing OLi4Ti trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.