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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-23730
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaMgH3; H-Mg-Na
OSTI Identifier:
1199692
DOI:
https://doi.org/10.17188/1199692

Citation Formats

The Materials Project. Materials Data on NaMgH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199692.
The Materials Project. Materials Data on NaMgH3 by Materials Project. United States. doi:https://doi.org/10.17188/1199692
The Materials Project. 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},
author = {The 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 = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}