Materials Data on CaMg2 by Materials Project

doi:10.17188/1200032

Title: Materials Data on CaMg2 by Materials Project

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Abstract

Mg2Ca is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and twelve Mg atoms. There are one shorter (3.76 Å) and three longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.60–3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.17 Å) Mg–Mg bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-2432

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:: 1200032

DOI:: https://doi.org/10.17188/1200032

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200032.

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200032

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                    The Materials Project. 2020.  
"Materials Data on CaMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200032.  https://www.osti.gov/servlets/purl/1200032. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1200032,

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

  author       = {The Materials Project},

  abstractNote = {Mg2Ca is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and twelve Mg atoms. There are one shorter (3.76 Å) and three longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.60–3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.17 Å) Mg–Mg bond lengths.},

  doi          = {10.17188/1200032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200032

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