DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaAl2O4 by Materials Project

Abstract

BaAl2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.92 Å) and three longer (3.04 Å) Ba–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-3828
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; BaAl2O4; Al-Ba-O
OSTI Identifier:
1207497
DOI:
https://doi.org/10.17188/1207497

Citation Formats

The Materials Project. Materials Data on BaAl2O4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1207497.
The Materials Project. Materials Data on BaAl2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1207497
The Materials Project. 2017. "Materials Data on BaAl2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1207497. https://www.osti.gov/servlets/purl/1207497. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1207497,
title = {Materials Data on BaAl2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAl2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.92 Å) and three longer (3.04 Å) Ba–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1207497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}