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Title: Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.42–3.01 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.08 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted edge-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-780411
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; LaAlO3; Al-La-O
OSTI Identifier:
1307008
DOI:
https://doi.org/10.17188/1307008

Citation Formats

The Materials Project. Materials Data on LaAlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307008.
The Materials Project. Materials Data on LaAlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1307008
The Materials Project. 2020. "Materials Data on LaAlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1307008. https://www.osti.gov/servlets/purl/1307008. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1307008,
title = {Materials Data on LaAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.42–3.01 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.08 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted edge-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms.},
doi = {10.17188/1307008},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}