Materials Data on Li4Ti9O20 by Materials Project

Abstract

Li4Ti9O20 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.96 Å) and one longer (2.26 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.83 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.