Materials Data on Li2Ti2O5 by Materials Project

Abstract

Li2Ti2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 LiO4 tetrahedra, corners with five TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with five TiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLi3Ti trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLi3Ti tetrahedra.