Materials Data on LiLaTi2O6 by Materials Project

Abstract

LiLaTi2O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.12 Å) Li–O bond lengths. La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.08 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms.