Materials Data on NaHg3 by Materials Project

doi:10.17188/1736455

Title: Materials Data on NaHg3 by Materials Project

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Abstract

NaHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.24 Å) and six longer (3.74 Å) Na–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgNa4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Hg atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1186142

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; NaHg3; Hg-Na

OSTI Identifier:: 1736455

DOI:: https://doi.org/10.17188/1736455

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                    The Materials Project. Materials Data on NaHg3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1736455.

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                    The Materials Project. Materials Data on NaHg3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736455

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                    The Materials Project. 2020.  
"Materials Data on NaHg3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1736455.  https://www.osti.gov/servlets/purl/1736455. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1736455,

  title        = {Materials Data on NaHg3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.24 Å) and six longer (3.74 Å) Na–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgNa4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Hg atoms.},

  doi          = {10.17188/1736455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1736455

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