U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2ZrUO6 by Materials Project
Abstract
Ba2UZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.08 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.21 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Zr4+ atom.
- Publication Date:
- Other Number(s):
- mp-1205832
- 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-U-Zr; Ba2ZrUO6; crystal structure
- OSTI Identifier:
- 1732960
- DOI:
- https://doi.org/10.17188/1732960
Citation Formats
Materials Data on Ba2ZrUO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732960.
Materials Data on Ba2ZrUO6 by Materials Project. United States. doi:https://doi.org/10.17188/1732960
2020.
"Materials Data on Ba2ZrUO6 by Materials Project". United States. doi:https://doi.org/10.17188/1732960. https://www.osti.gov/servlets/purl/1732960. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1732960,
title = {Materials Data on Ba2ZrUO6 by Materials Project},
abstractNote = {Ba2UZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.08 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.21 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Zr4+ atom.},
doi = {10.17188/1732960},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}