Materials Data on CaMg by Materials Project

doi:10.17188/1695400

Title: Materials Data on CaMg by Materials Project

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Abstract

MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and five Mg atoms to form distorted CaCa5Mg5 cuboctahedra that share corners with twelve CaCa5Mg5 cuboctahedra, an edgeedge with one CaCa5Mg7 cuboctahedra, and faces with five CaCa5Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.58–3.85 Å. There are a spread of Ca–Mg bond distances ranging from 3.44–3.48 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. There are two shorter (3.58 Å) and one longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.58 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and three Mg atoms. There are onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1039430

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; CaMg; Ca-Mg

OSTI Identifier:: 1695400

DOI:: https://doi.org/10.17188/1695400

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                    The Materials Project. Materials Data on CaMg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695400.

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                    The Materials Project. Materials Data on CaMg by Materials Project.  United States.  doi:https://doi.org/10.17188/1695400

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                    The Materials Project. 2020.  
"Materials Data on CaMg by Materials Project".  United States.  doi:https://doi.org/10.17188/1695400.  https://www.osti.gov/servlets/purl/1695400. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1695400,

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

  author       = {The Materials Project},

  abstractNote = {MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and five Mg atoms to form distorted CaCa5Mg5 cuboctahedra that share corners with twelve CaCa5Mg5 cuboctahedra, an edgeedge with one CaCa5Mg7 cuboctahedra, and faces with five CaCa5Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.58–3.85 Å. There are a spread of Ca–Mg bond distances ranging from 3.44–3.48 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. There are two shorter (3.58 Å) and one longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.58 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and three Mg atoms. There are one shorter (3.21 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Ca and three Mg atoms. Both Mg–Mg bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to five Ca and four Mg atoms.},

  doi          = {10.17188/1695400},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695400

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