U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2ZrO6 by Materials Project
Abstract
Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Zr atom. In the second O site, O is bonded in a linear geometry to four equivalent Ba and two equivalent Zr atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.
- Publication Date:
- Other Number(s):
- mp-1228078
- 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; Ba2ZrO6; crystal structure
- OSTI Identifier:
- 1723788
- DOI:
- https://doi.org/10.17188/1723788
Citation Formats
Materials Data on Ba2ZrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723788.
Materials Data on Ba2ZrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1723788
2020.
"Materials Data on Ba2ZrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1723788. https://www.osti.gov/servlets/purl/1723788. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1723788,
title = {Materials Data on Ba2ZrO6 by Materials Project},
abstractNote = {Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Zr atom. In the second O site, O is bonded in a linear geometry to four equivalent Ba and two equivalent Zr atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.},
doi = {10.17188/1723788},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}