U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaO3 by Materials Project
Abstract
BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.
- Publication Date:
- Other Number(s):
- mp-1206655
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-O; BaO3; crystal structure
- OSTI Identifier:
- 1727048
- DOI:
- https://doi.org/10.17188/1727048
Citation Formats
Materials Data on BaO3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1727048.
Materials Data on BaO3 by Materials Project. United States. doi:https://doi.org/10.17188/1727048
2019.
"Materials Data on BaO3 by Materials Project". United States. doi:https://doi.org/10.17188/1727048. https://www.osti.gov/servlets/purl/1727048. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1727048,
title = {Materials Data on BaO3 by Materials Project},
abstractNote = {BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.},
doi = {10.17188/1727048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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