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Title: Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded inmore » a 2-coordinate geometry to two equivalent La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-768518
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; LaAlO3; Al-La-O
OSTI Identifier:
1298447
DOI:
10.17188/1298447

Citation Formats

The Materials Project. Materials Data on LaAlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298447.
The Materials Project. Materials Data on LaAlO3 by Materials Project. United States. doi:10.17188/1298447.
The Materials Project. 2020. "Materials Data on LaAlO3 by Materials Project". United States. doi:10.17188/1298447. https://www.osti.gov/servlets/purl/1298447. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1298447,
title = {Materials Data on LaAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom.},
doi = {10.17188/1298447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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