Materials Data on CaAu3 by Materials Project

doi:10.17188/1678047

Title: Materials Data on CaAu3 by Materials Project

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Abstract

CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183462

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; CaAu3; Au-Ca

OSTI Identifier:: 1678047

DOI:: https://doi.org/10.17188/1678047

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                    The Materials Project. Materials Data on CaAu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678047.

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                    The Materials Project. Materials Data on CaAu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678047

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                    The Materials Project. 2020.  
"Materials Data on CaAu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678047.  https://www.osti.gov/servlets/purl/1678047. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1678047,

  title        = {Materials Data on CaAu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.},

  doi          = {10.17188/1678047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1678047

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