Materials Data on Li4Ti(TeO4)3 by Materials Project

Abstract

Li4Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.98–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.26 Å) Li–O bond lengths. In the third 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 1.99–2.44 Å. In the fourth 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 2.01–2.61 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 43°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te+5.33+ site, Te+5.33+ 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 56°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 2.11–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te+5.33+ atom to form distorted OLi2TiTe trigonal pyramids that share corners with two equivalent OLi2Te2 tetrahedra, corners with two equivalent OLi2TiTe trigonal pyramids, and an edgeedge with one OLi2TiTe trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four equivalent OLi2Te2 tetrahedra and corners with two equivalent OLi2TiTe trigonal pyramids.