Materials Data on NaTa3 by Materials Project

doi:10.17188/1315512

Title: Materials Data on NaTa3 by Materials Project

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Abstract

NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-977140

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; NaTa3; Na-Ta

OSTI Identifier:: 1315512

DOI:: https://doi.org/10.17188/1315512

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                    The Materials Project. Materials Data on NaTa3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315512.

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                    The Materials Project. Materials Data on NaTa3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315512

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                    The Materials Project. 2020.  
"Materials Data on NaTa3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315512.  https://www.osti.gov/servlets/purl/1315512. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1315512,

  title        = {Materials Data on NaTa3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.},

  doi          = {10.17188/1315512},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1315512

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