Materials Data on MgTaN2 by Materials Project

doi:10.17188/1729949

Title: Materials Data on MgTaN2 by Materials Project

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Abstract

MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1221934

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; MgTaN2; Mg-N-Ta

OSTI Identifier:: 1729949

DOI:: https://doi.org/10.17188/1729949

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                    The Materials Project. Materials Data on MgTaN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729949.

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                    The Materials Project. Materials Data on MgTaN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729949

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                    The Materials Project. 2020.  
"Materials Data on MgTaN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729949.  https://www.osti.gov/servlets/purl/1729949. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729949,

  title        = {Materials Data on MgTaN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1729949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729949

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