Materials Data on LiTiSi3O8 by Materials Project
LiTiSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.69 Å. Ti3+ is bonded to seven O2- atoms to form distorted edge-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.30–2.73 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.08–1.92 Å. In the second Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.30–2.32 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.32–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti3+, and one O2- atom. The O–O bond length is 1.89 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Ti3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, one Si4+, and one O2- atom.