U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba6ZrO8 by Materials Project
Abstract
Ba6ZrO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (2.73 Å) and four longer (2.78 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Zr–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and one Zr4+ atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent OBa4Zr square pyramids, edges with four equivalent OBa6 octahedra, and edges with four equivalent OBa4Zr square pyramids. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve equivalent OBa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-755556
- 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; Ba6ZrO8; crystal structure
- OSTI Identifier:
- 1290083
- DOI:
- https://doi.org/10.17188/1290083
Citation Formats
Materials Data on Ba6ZrO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290083.
Materials Data on Ba6ZrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1290083
2020.
"Materials Data on Ba6ZrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1290083. https://www.osti.gov/servlets/purl/1290083. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290083,
title = {Materials Data on Ba6ZrO8 by Materials Project},
abstractNote = {Ba6ZrO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (2.73 Å) and four longer (2.78 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Zr–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and one Zr4+ atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent OBa4Zr square pyramids, edges with four equivalent OBa6 octahedra, and edges with four equivalent OBa4Zr square pyramids. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve equivalent OBa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1290083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}