Materials Data on CaMg3 by Materials Project

doi:10.17188/1664021

Title: Materials Data on CaMg3 by Materials Project

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Abstract

Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 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 MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteenmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1039117

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-Mg; CaMg3; crystal structure

OSTI Identifier:: 1664021

DOI:: https://doi.org/10.17188/1664021

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                    Materials Data on CaMg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664021.

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                    Materials Data on CaMg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664021

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                    2020.  
"Materials Data on CaMg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664021.  https://www.osti.gov/servlets/purl/1664021. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1664021,

  title        = {Materials Data on CaMg3 by Materials Project},

  
  abstractNote = {Mg3Ca is beta-derived structured and crystallizes in the hexagonal P-6m2 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 MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.41 Å. All Ca–Mg bond lengths are 3.49 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.41 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å.},

  doi          = {10.17188/1664021},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1664021

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Materials Data on CaMg3 by Materials Project

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Mg3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Mg atoms. There are eight shorter (3.25 Å) and two longer (3.49 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.
Materials Data on CaMg3 by Materials Project

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Materials Data on CaMg3 by Materials Project

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Mg3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing CaMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.41 Å) Ca–Mg bond lengths. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and six equivalent Mg atoms. There are two shorter (3.28 Å) and four longer (3.29 Å) Mg–Mg bond lengths.
Materials Data on CaMg3 by Materials Project

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Mg3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form CaMg12 cuboctahedra that share corners with twelve equivalent CaMg12 cuboctahedra, edges with twenty-four equivalent MgCa4Mg8 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with twelve equivalent MgCa4Mg8 cuboctahedra. All Ca–Mg bond lengths are 3.37 Å. Mg is bonded to four equivalent Ca and eight equivalent Mg atoms to form MgCa4Mg8 cuboctahedra that share corners with twelve equivalent MgCa4Mg8 cuboctahedra, edges with eight equivalent CaMg12 cuboctahedra, edges with sixteen equivalent MgCa4Mg8 cuboctahedra, facesmore »« less

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