Materials Data on Li2TiTeO6 by Materials Project

Abstract

Li2TiTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.99–2.36 Å. In the second 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 1.97–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom.