Materials Data on CaAg3 by Materials Project

doi:10.17188/1680904

Title: Materials Data on CaAg3 by Materials Project

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Abstract

CaAg3 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 Ag atoms. There are eight shorter (3.03 Å) and six longer (3.49 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgCa4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1183471

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; CaAg3; Ag-Ca

OSTI Identifier:: 1680904

DOI:: https://doi.org/10.17188/1680904

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                    The Materials Project. Materials Data on CaAg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680904.

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                    The Materials Project. Materials Data on CaAg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680904

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                    The Materials Project. 2020.  
"Materials Data on CaAg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680904.  https://www.osti.gov/servlets/purl/1680904. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680904,

  title        = {Materials Data on CaAg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaAg3 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 Ag atoms. There are eight shorter (3.03 Å) and six longer (3.49 Å) Ca–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Ca and four equivalent Ag atoms to form a mixture of distorted edge, face, and corner-sharing AgCa4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.03 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Ag atoms.},

  doi          = {10.17188/1680904},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680904

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