Materials Data on Ca3Zn by Materials Project

doi:10.17188/1724688

Title: Materials Data on Ca3Zn by Materials Project

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Abstract

Ca3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.45 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing CaCa4Zn4 tetrahedra. All Ca–Zn bond lengths are 3.45 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1039454

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; Ca3Zn; Ca-Zn

OSTI Identifier:: 1724688

DOI:: https://doi.org/10.17188/1724688

Citation Formats


                    The Materials Project. Materials Data on Ca3Zn by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724688.

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                    The Materials Project. Materials Data on Ca3Zn by Materials Project.  United States.  doi:https://doi.org/10.17188/1724688

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                    The Materials Project. 2020.  
"Materials Data on Ca3Zn by Materials Project".  United States.  doi:https://doi.org/10.17188/1724688.  https://www.osti.gov/servlets/purl/1724688. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1724688,

  title        = {Materials Data on Ca3Zn by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.45 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing CaCa4Zn4 tetrahedra. All Ca–Zn bond lengths are 3.45 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.},

  doi          = {10.17188/1724688},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1724688

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