Materials Data on Ba4Na(FeAs)10 by Materials Project

doi:10.17188/1664979

Title: Materials Data on Ba4Na(FeAs)10 by Materials Project

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Abstract

NaBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.37 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.43 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe+2.10+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1228543

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; Ba4Na(FeAs)10; As-Ba-Fe-Na

OSTI Identifier:: 1664979

DOI:: https://doi.org/10.17188/1664979

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                    The Materials Project. Materials Data on Ba4Na(FeAs)10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664979.

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                    The Materials Project. Materials Data on Ba4Na(FeAs)10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664979

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                    The Materials Project. 2020.  
"Materials Data on Ba4Na(FeAs)10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664979.  https://www.osti.gov/servlets/purl/1664979. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1664979,

  title        = {Materials Data on Ba4Na(FeAs)10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.37 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.43 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe+2.10+ atoms.},

  doi          = {10.17188/1664979},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664979

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