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Title: Materials Data on La3Ti4O12 by Materials Project

Abstract

La3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.05 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.11 Å. In the third 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 2.51–2.73 Å. Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalentmore » La3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Ti+3.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754804
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3Ti4O12; La-O-Ti
OSTI Identifier:
1289582
DOI:
https://doi.org/10.17188/1289582

Citation Formats

The Materials Project. Materials Data on La3Ti4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289582.
The Materials Project. Materials Data on La3Ti4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1289582
The Materials Project. 2020. "Materials Data on La3Ti4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1289582. https://www.osti.gov/servlets/purl/1289582. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289582,
title = {Materials Data on La3Ti4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.05 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.11 Å. In the third 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 2.51–2.73 Å. Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Ti+3.75+ atoms.},
doi = {10.17188/1289582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}