Materials Data on Li2Ti(TeO4)3 by Materials Project

Abstract

Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three 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 1.91–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.65 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Te–O bond distances ranging from 1.94–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form distorted edge-sharing OLi2TiTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms.