Materials Data on LiLa3Ti4O12 by Materials Project

Abstract

La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.49 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.74 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three La3+, and two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti+3.50+ atoms.