Materials Data on CaMg2 by Materials Project

doi:10.17188/1674567

Title: Materials Data on CaMg2 by Materials Project

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Abstract

Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form distorted CaCa3Mg9 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa3Mg9 cuboctahedra, edges with five equivalent MgCa5Mg7 cuboctahedra, faces with six equivalent CaCa3Mg9 cuboctahedra, and faces with eight equivalent MgCa5Mg7 cuboctahedra. There are two shorter (3.48 Å) and one longer (3.59 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.40–3.58 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Ca and seven Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with five equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa5Mg7 cuboctahedra, faces with five equivalent MgCa5Mg7 cuboctahedra, and faces with eight equivalent CaCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.48 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four equivalent Ca and seven Mg atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1039570

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:: 1674567

DOI:: https://doi.org/10.17188/1674567

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674567.

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                    The Materials Project. Materials Data on CaMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674567

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                    The Materials Project. 2020.  
"Materials Data on CaMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674567.  https://www.osti.gov/servlets/purl/1674567. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1674567,

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

  author       = {The Materials Project},

  abstractNote = {Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form distorted CaCa3Mg9 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa3Mg9 cuboctahedra, edges with five equivalent MgCa5Mg7 cuboctahedra, faces with six equivalent CaCa3Mg9 cuboctahedra, and faces with eight equivalent MgCa5Mg7 cuboctahedra. There are two shorter (3.48 Å) and one longer (3.59 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.40–3.58 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Ca and seven Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with five equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa5Mg7 cuboctahedra, faces with five equivalent MgCa5Mg7 cuboctahedra, and faces with eight equivalent CaCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.48 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four equivalent Ca and seven Mg atoms. There are two shorter (3.12 Å) and two longer (3.48 Å) Mg–Mg bond lengths.},

  doi          = {10.17188/1674567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674567

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