Materials Data on CaMg by Materials Project

doi:10.17188/1740112

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 seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.77 Å. In the second Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.76 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.61 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. Both Ca–Ca bond lengths are 3.61 Å. There are a spread of Ca–Mg bond distances ranging from 3.26–3.70 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the second Mg site, Mg ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1039552

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:: 1740112

DOI:: https://doi.org/10.17188/1740112

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                    The Materials Project. Materials Data on CaMg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740112.

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                    The Materials Project. Materials Data on CaMg by Materials Project.  United States.  doi:https://doi.org/10.17188/1740112

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                    The Materials Project. 2020.  
"Materials Data on CaMg by Materials Project".  United States.  doi:https://doi.org/10.17188/1740112.  https://www.osti.gov/servlets/purl/1740112. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740112,

  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 seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.77 Å. In the second Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.76 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.61 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. Both Ca–Ca bond lengths are 3.61 Å. There are a spread of Ca–Mg bond distances ranging from 3.26–3.70 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Ca and two equivalent Mg atoms.},

  doi          = {10.17188/1740112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740112

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