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Title: Materials Data on La4Ti3O12 by Materials Project

Abstract

La4Ti3O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms.

Publication Date:
Other Number(s):
mp-3249
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; La4Ti3O12; La-O-Ti
OSTI Identifier:
1206256
DOI:
10.17188/1206256

Citation Formats

The Materials Project. Materials Data on La4Ti3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206256.
The Materials Project. Materials Data on La4Ti3O12 by Materials Project. United States. doi:10.17188/1206256.
The Materials Project. 2020. "Materials Data on La4Ti3O12 by Materials Project". United States. doi:10.17188/1206256. https://www.osti.gov/servlets/purl/1206256. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1206256,
title = {Materials Data on La4Ti3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Ti3O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti4+ atoms.},
doi = {10.17188/1206256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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