U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaC2O5 by Materials Project
Abstract
BaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1214493
- 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; BaC2O5; crystal structure
- OSTI Identifier:
- 1721925
- DOI:
- https://doi.org/10.17188/1721925
Citation Formats
Materials Data on BaC2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721925.
Materials Data on BaC2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1721925
2020.
"Materials Data on BaC2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1721925. https://www.osti.gov/servlets/purl/1721925. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1721925,
title = {Materials Data on BaC2O5 by Materials Project},
abstractNote = {BaC2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.10 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.},
doi = {10.17188/1721925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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