U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd2MgIrO6 by Materials Project
Abstract
Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Ir4+ atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom.
- Publication Date:
- Other Number(s):
- mp-1106213
- 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; Ir-Mg-Nd-O; Nd2MgIrO6; crystal structure
- OSTI Identifier:
- 1707607
- DOI:
- https://doi.org/10.17188/1707607
Citation Formats
Materials Data on Nd2MgIrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1707607.
Materials Data on Nd2MgIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1707607
2020.
"Materials Data on Nd2MgIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1707607. https://www.osti.gov/servlets/purl/1707607. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1707607,
title = {Materials Data on Nd2MgIrO6 by Materials Project},
abstractNote = {Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Ir4+ atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom.},
doi = {10.17188/1707607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}