DOI: 10.17188/1726932
title: Materials Data on Li3La5Ti8O24 by Materials Project

description: Li3La5Ti8O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.86 Å. In the second Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.87 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LiO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven LiO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. In the third 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, faces with two equivalent LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.80 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three LiO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three LiO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two La3+, and two Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Li1+, one La3+, and two Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two equivalent La3+, and two equivalent Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.75+ atoms.