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Title: Materials Data on LiLa3Ti2O9 by Materials Project

Abstract

LiLa3Ti2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. There are three inequivalent La3+ sites. In the first 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 2.40–2.82 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 2.36–2.88 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 2.44–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ti–O bond distances ranging frommore » 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-766995
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiLa3Ti2O9; La-Li-O-Ti
OSTI Identifier:
1297233
DOI:
10.17188/1297233

Citation Formats

The Materials Project. Materials Data on LiLa3Ti2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297233.
The Materials Project. Materials Data on LiLa3Ti2O9 by Materials Project. United States. doi:10.17188/1297233.
The Materials Project. 2020. "Materials Data on LiLa3Ti2O9 by Materials Project". United States. doi:10.17188/1297233. https://www.osti.gov/servlets/purl/1297233. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297233,
title = {Materials Data on LiLa3Ti2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiLa3Ti2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. There are three inequivalent La3+ sites. In the first 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 2.40–2.82 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 2.36–2.88 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 2.44–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms.},
doi = {10.17188/1297233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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