Materials Data on LiTiSiO4 by Materials Project

Abstract

LiTiSiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is two shorter (1.65 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.