U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4ZrO6 by Materials Project
Abstract
Ba4ZrO6 crystallizes in the trigonal R-3c 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 equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.17 Å. O2- is bonded to five Ba2+ and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
- Publication Date:
- Other Number(s):
- mp-769391
- 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-O-Zr; Ba4ZrO6; crystal structure
- OSTI Identifier:
- 1298740
- DOI:
- https://doi.org/10.17188/1298740
Citation Formats
Materials Data on Ba4ZrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298740.
Materials Data on Ba4ZrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1298740
2020.
"Materials Data on Ba4ZrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1298740. https://www.osti.gov/servlets/purl/1298740. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298740,
title = {Materials Data on Ba4ZrO6 by Materials Project},
abstractNote = {Ba4ZrO6 crystallizes in the trigonal R-3c 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 equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.17 Å. O2- is bonded to five Ba2+ and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa5Zr octahedra. The corner-sharing octahedra tilt angles range from 0–62°.},
doi = {10.17188/1298740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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