Materials Data on ScCu3 by Materials Project

doi:10.17188/1314014

Title: Materials Data on ScCu3 by Materials Project

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Abstract

ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuSc4Cu4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-973100

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; ScCu3; Cu-Sc

OSTI Identifier:: 1314014

DOI:: https://doi.org/10.17188/1314014

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                    The Materials Project. Materials Data on ScCu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314014.

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                    The Materials Project. Materials Data on ScCu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314014

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                    The Materials Project. 2020.  
"Materials Data on ScCu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314014.  https://www.osti.gov/servlets/purl/1314014. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1314014,

  title        = {Materials Data on ScCu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuSc4Cu4 tetrahedra.},

  doi          = {10.17188/1314014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314014

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