Materials Data on CaMg2 by Materials Project

doi:10.17188/1694668

Title: Materials Data on CaMg2 by Materials Project

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Abstract

Mg2Ca is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen equivalent MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. All Ca–Mg bond lengths are 3.50 Å. Mg is bonded to three equivalent Ca and nine equivalent Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa6Mg6 cuboctahedra, and faces with thirteen equivalent MgCa3Mg9 cuboctahedra. There are three shorter (3.33 Å) and six longer (3.47 Å) Mg–Mg bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1039199

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; CaMg2; Ca-Mg

OSTI Identifier:: 1694668

DOI:: https://doi.org/10.17188/1694668

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694668.

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694668

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                    The Materials Project. 2020.  
"Materials Data on CaMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694668.  https://www.osti.gov/servlets/purl/1694668. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694668,

  title        = {Materials Data on CaMg2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Ca is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen equivalent MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. All Ca–Mg bond lengths are 3.50 Å. Mg is bonded to three equivalent Ca and nine equivalent Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa6Mg6 cuboctahedra, and faces with thirteen equivalent MgCa3Mg9 cuboctahedra. There are three shorter (3.33 Å) and six longer (3.47 Å) Mg–Mg bond lengths.},

  doi          = {10.17188/1694668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1694668

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