Materials Data on Ca(MgBi)2 by Materials Project

doi:10.17188/1203581

Title: Materials Data on Ca(MgBi)2 by Materials Project

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Abstract

CaMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ca–Bi bond lengths are 3.33 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.96 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiCa3Mg4 pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29208

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; Ca(MgBi)2; Bi-Ca-Mg

OSTI Identifier:: 1203581

DOI:: https://doi.org/10.17188/1203581

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                    The Materials Project. Materials Data on Ca(MgBi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203581.

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                    The Materials Project. Materials Data on Ca(MgBi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203581

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                    The Materials Project. 2020.  
"Materials Data on Ca(MgBi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203581.  https://www.osti.gov/servlets/purl/1203581. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203581,

  title        = {Materials Data on Ca(MgBi)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ca–Bi bond lengths are 3.33 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.96 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiCa3Mg4 pentagonal bipyramids.},

  doi          = {10.17188/1203581},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203581

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