Materials Data on CaMg2N2 by Materials Project

doi:10.17188/1276702

Title: Materials Data on CaMg2N2 by Materials Project

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Abstract

CaMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Ca–N bond lengths are 2.62 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.13 Å) and one longer (2.29 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-5795

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; CaMg2N2; Ca-Mg-N

OSTI Identifier:: 1276702

DOI:: https://doi.org/10.17188/1276702

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                    The Materials Project. Materials Data on CaMg2N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276702.

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                    The Materials Project. Materials Data on CaMg2N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276702

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                    The Materials Project. 2020.  
"Materials Data on CaMg2N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276702.  https://www.osti.gov/servlets/purl/1276702. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1276702,

  title        = {Materials Data on CaMg2N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Ca–N bond lengths are 2.62 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.13 Å) and one longer (2.29 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mg2+ atoms.},

  doi          = {10.17188/1276702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1276702

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