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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiLa3Ti4O12 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa3Ti4O12 by Materials Project

La3LiTi4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.84 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent LiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗