U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Cu3BrO6 by Materials Project
Abstract
Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and two equivalent Br1- atoms to form a mixture of corner and face-sharing BaBr2O6 hexagonal bipyramids. All Ba–O bond lengths are 2.83 Å. Both Ba–Br bond lengths are 3.46 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1147529
- 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-Br-Cu-O; Ba4Cu3BrO6; crystal structure
- OSTI Identifier:
- 1706739
- DOI:
- https://doi.org/10.17188/1706739
Citation Formats
Materials Data on Ba4Cu3BrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1706739.
Materials Data on Ba4Cu3BrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1706739
2020.
"Materials Data on Ba4Cu3BrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1706739. https://www.osti.gov/servlets/purl/1706739. Pub date:Mon May 04 04:00:00 UTC 2020
@article{osti_1706739,
title = {Materials Data on Ba4Cu3BrO6 by Materials Project},
abstractNote = {Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and two equivalent Br1- atoms to form a mixture of corner and face-sharing BaBr2O6 hexagonal bipyramids. All Ba–O bond lengths are 2.83 Å. Both Ba–Br bond lengths are 3.46 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.},
doi = {10.17188/1706739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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