U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaNd2IrO6 by Materials Project
Abstract
NaNd2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing ONaNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom.
- Publication Date:
- Other Number(s):
- mp-11912
- 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; crystal structure; Ir-Na-Nd-O; NaNd2IrO6
- OSTI Identifier:
- 1188463
- DOI:
- https://doi.org/10.17188/1188463
Citation Formats
Materials Data on NaNd2IrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188463.
Materials Data on NaNd2IrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188463
2020.
"Materials Data on NaNd2IrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188463. https://www.osti.gov/servlets/purl/1188463. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1188463,
title = {Materials Data on NaNd2IrO6 by Materials Project},
abstractNote = {NaNd2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ir5+ atom to form distorted corner-sharing ONaNd2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ir5+ atom.},
doi = {10.17188/1188463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}