Materials Data on NaMgH3 by Materials Project

doi:10.17188/1199692

Title: Materials Data on NaMgH3 by Materials Project

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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:: The Materials Project

Publication Date:: 2020-07-14

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

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                    The Materials Project. Materials Data on NaMgH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199692.

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                    The Materials Project. Materials Data on NaMgH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199692

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                    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

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@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         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199692

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