U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2YIrO6 by Materials Project
Abstract
Ba2YIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-15888
- 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-Ir-O-Y; Ba2YIrO6; crystal structure
- OSTI Identifier:
- 1191429
- DOI:
- https://doi.org/10.17188/1191429
Citation Formats
Materials Data on Ba2YIrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191429.
Materials Data on Ba2YIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1191429
2020.
"Materials Data on Ba2YIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1191429. https://www.osti.gov/servlets/purl/1191429. Pub date:Wed Jul 15 20:00:00 EDT 2020
@article{osti_1191429,
title = {Materials Data on Ba2YIrO6 by Materials Project},
abstractNote = {Ba2YIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom.},
doi = {10.17188/1191429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}