U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2(CuO2)3 by Materials Project
Abstract
Ba2Cu3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Cu+2.67+ atoms.
- Publication Date:
- Other Number(s):
- mp-25225
- 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-Cu-O; Ba2(CuO2)3; crystal structure
- OSTI Identifier:
- 1200570
- DOI:
- https://doi.org/10.17188/1200570
Citation Formats
Materials Data on Ba2(CuO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200570.
Materials Data on Ba2(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1200570
2020.
"Materials Data on Ba2(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1200570. https://www.osti.gov/servlets/purl/1200570. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1200570,
title = {Materials Data on Ba2(CuO2)3 by Materials Project},
abstractNote = {Ba2Cu3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Cu+2.67+ atoms.},
doi = {10.17188/1200570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}