Materials Data on NaMg3 by Materials Project

doi:10.17188/1315331

Title: Materials Data on NaMg3 by Materials Project

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Abstract

NaMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.34 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with four equivalent MgNa4Mg8 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. All Mg–Mg bondmore » lengths are 3.34 Å.« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-976768

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; NaMg3; Mg-Na

OSTI Identifier:: 1315331

DOI:: https://doi.org/10.17188/1315331

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                    The Materials Project. Materials Data on NaMg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315331.

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                    The Materials Project. Materials Data on NaMg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315331

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                    The Materials Project. 2020.  
"Materials Data on NaMg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315331.  https://www.osti.gov/servlets/purl/1315331. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1315331,

  title        = {Materials Data on NaMg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen equivalent MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. There are eight shorter (3.28 Å) and four longer (3.34 Å) Na–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Na and eight equivalent Mg atoms to form MgNa4Mg8 cuboctahedra that share corners with four equivalent MgNa4Mg8 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa4Mg8 cuboctahedra, faces with six equivalent NaMg12 cuboctahedra, and faces with twelve MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to four equivalent Na and eight Mg atoms to form distorted MgNa4Mg8 cuboctahedra that share corners with twelve equivalent MgNa4Mg8 cuboctahedra, edges with eight equivalent NaMg12 cuboctahedra, edges with sixteen MgNa4Mg8 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with fourteen MgNa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å.},

  doi          = {10.17188/1315331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315331

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