U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCO4 by Materials Project
Abstract
BaCOO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. C is bonded in a tetrahedral geometry to four O atoms. All C–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.
- Publication Date:
- Other Number(s):
- mp-1214434
- 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-C-O; BaCO4; crystal structure
- OSTI Identifier:
- 1699628
- DOI:
- https://doi.org/10.17188/1699628
Citation Formats
Materials Data on BaCO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699628.
Materials Data on BaCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1699628
2020.
"Materials Data on BaCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1699628. https://www.osti.gov/servlets/purl/1699628. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1699628,
title = {Materials Data on BaCO4 by Materials Project},
abstractNote = {BaCOO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. C is bonded in a tetrahedral geometry to four O atoms. All C–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom.},
doi = {10.17188/1699628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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