U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCu3O4 by Materials Project
Abstract
BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-3988
- 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; BaCu3O4; crystal structure
- OSTI Identifier:
- 1207704
- DOI:
- https://doi.org/10.17188/1207704
Citation Formats
Materials Data on BaCu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207704.
Materials Data on BaCu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1207704
2020.
"Materials Data on BaCu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1207704. https://www.osti.gov/servlets/purl/1207704. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207704,
title = {Materials Data on BaCu3O4 by Materials Project},
abstractNote = {BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.},
doi = {10.17188/1207704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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