U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3SmIr2O9 by Materials Project
Abstract
Ba3SmIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3SmO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3SmO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Sm3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sm3+ atom.
- Publication Date:
- Other Number(s):
- mp-540692
- 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-Sm; Ba3SmIr2O9; crystal structure
- OSTI Identifier:
- 1264676
- DOI:
- https://doi.org/10.17188/1264676
Citation Formats
Materials Data on Ba3SmIr2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264676.
Materials Data on Ba3SmIr2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1264676
2020.
"Materials Data on Ba3SmIr2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1264676. https://www.osti.gov/servlets/purl/1264676. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1264676,
title = {Materials Data on Ba3SmIr2O9 by Materials Project},
abstractNote = {Ba3SmIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3SmO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3SmO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Sm3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sm3+ atom.},
doi = {10.17188/1264676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}