U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CuSeO2 by Materials Project
Abstract
Ba2CuSeO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.76 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1147589
- 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-Se; Ba2CuSeO2; crystal structure
- OSTI Identifier:
- 1685556
- DOI:
- https://doi.org/10.17188/1685556
Citation Formats
Materials Data on Ba2CuSeO2 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1685556.
Materials Data on Ba2CuSeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1685556
2018.
"Materials Data on Ba2CuSeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1685556. https://www.osti.gov/servlets/purl/1685556. Pub date:Thu Dec 27 04:00:00 UTC 2018
@article{osti_1685556,
title = {Materials Data on Ba2CuSeO2 by Materials Project},
abstractNote = {Ba2CuSeO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ba–Se bond lengths are 3.44 Å. All Ba–O bond lengths are 2.76 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1685556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}
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