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Title: Materials Data on BaAl2O6 by Materials Project

Abstract

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one Al, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the fifthmore » O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182305
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; BaAl2O6; Al-Ba-O
OSTI Identifier:
1674842
DOI:
https://doi.org/10.17188/1674842

Citation Formats

The Materials Project. Materials Data on BaAl2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1674842.
The Materials Project. Materials Data on BaAl2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1674842
The Materials Project. 2020. "Materials Data on BaAl2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1674842. https://www.osti.gov/servlets/purl/1674842. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1674842,
title = {Materials Data on BaAl2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one Al, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms.},
doi = {10.17188/1674842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}