U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaMgH3 by Materials Project
Abstract
NaMgH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.29–2.69 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–H bond lengths are 1.97 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing HNa2Mg2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-23730
- 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; H-Mg-Na; NaMgH3; crystal structure
- OSTI Identifier:
- 1199692
- DOI:
- https://doi.org/10.17188/1199692
Citation Formats
Materials Data on NaMgH3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199692.
Materials Data on NaMgH3 by Materials Project. United States. doi:https://doi.org/10.17188/1199692
2020.
"Materials Data on NaMgH3 by Materials Project". United States. doi:https://doi.org/10.17188/1199692. https://www.osti.gov/servlets/purl/1199692. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199692,
title = {Materials Data on NaMgH3 by Materials Project},
abstractNote = {NaMgH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.29–2.69 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–H bond lengths are 1.97 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing HNa2Mg2 tetrahedra.},
doi = {10.17188/1199692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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