Materials Data on Na3Mg by Materials Project

doi:10.17188/1316433

Title: Materials Data on Na3Mg by Materials Project

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Abstract

Na3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Mg atoms to form distorted NaNa8Mg4 cuboctahedra that share corners with four equivalent NaNa8Mg4 cuboctahedra, corners with eight equivalent MgNa12 cuboctahedra, edges with twenty-four NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.60 Å. All Na–Mg bond lengths are 3.49 Å. In the second Na site, Na is bonded to eight Na and four equivalent Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.49 Å. All Na–Mg bond lengths are 3.60 Å. Mg is bonded to twelve Na atoms to form MgNa12 cuboctahedra that share corners with four equivalent MgNa12 cuboctahedra, corners with eight equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and facesmore » with fourteen NaNa8Mg4 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-982637

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; Na3Mg; Mg-Na

OSTI Identifier:: 1316433

DOI:: https://doi.org/10.17188/1316433

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                    The Materials Project. Materials Data on Na3Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316433.

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                    The Materials Project. Materials Data on Na3Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1316433

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                    The Materials Project. 2020.  
"Materials Data on Na3Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1316433.  https://www.osti.gov/servlets/purl/1316433. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1316433,

  title        = {Materials Data on Na3Mg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight equivalent Na and four equivalent Mg atoms to form distorted NaNa8Mg4 cuboctahedra that share corners with four equivalent NaNa8Mg4 cuboctahedra, corners with eight equivalent MgNa12 cuboctahedra, edges with twenty-four NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.60 Å. All Na–Mg bond lengths are 3.49 Å. In the second Na site, Na is bonded to eight Na and four equivalent Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.49 Å. All Na–Mg bond lengths are 3.60 Å. Mg is bonded to twelve Na atoms to form MgNa12 cuboctahedra that share corners with four equivalent MgNa12 cuboctahedra, corners with eight equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen NaNa8Mg4 cuboctahedra.},

  doi          = {10.17188/1316433},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316433

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