Materials Data on CaAl4 by Materials Project

doi:10.17188/1192533

Title: Materials Data on CaAl4 by Materials Project

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Abstract

Al4Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.33 Å) and eight longer (3.55 Å) Ca–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ca and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa4Al8 cuboctahedra. There are four shorter (2.66 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. The Al–Al bond length is 2.55 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-1749

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; CaAl4; Al-Ca

OSTI Identifier:: 1192533

DOI:: https://doi.org/10.17188/1192533

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                    The Materials Project. Materials Data on CaAl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192533.

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                    The Materials Project. Materials Data on CaAl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192533

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                    The Materials Project. 2020.  
"Materials Data on CaAl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192533.  https://www.osti.gov/servlets/purl/1192533. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1192533,

  title        = {Materials Data on CaAl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al4Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.33 Å) and eight longer (3.55 Å) Ca–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ca and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa4Al8 cuboctahedra. There are four shorter (2.66 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. The Al–Al bond length is 2.55 Å.},

  doi          = {10.17188/1192533},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192533

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