Materials Data on Li2TiO3 by Materials Project

Li2TiO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2TiO3 sheet oriented in the (1, -2, 1) direction. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–1.89 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.88 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to four Li1+ atoms.