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Title: Materials Data on BaLaAlO4 by Materials Project

Abstract

BaLaAlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent La3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom.

Publication Date:
Other Number(s):
mp-16934
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; BaLaAlO4; Al-Ba-La-O
OSTI Identifier:
1192246
DOI:
https://doi.org/10.17188/1192246

Citation Formats

The Materials Project. Materials Data on BaLaAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192246.
The Materials Project. Materials Data on BaLaAlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192246
The Materials Project. 2020. "Materials Data on BaLaAlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192246. https://www.osti.gov/servlets/purl/1192246. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192246,
title = {Materials Data on BaLaAlO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaAlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent La3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom.},
doi = {10.17188/1192246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}