Materials Data on Ba2Na(FeAs)6 by Materials Project

doi:10.17188/1749087

Title: Materials Data on Ba2Na(FeAs)6 by Materials Project

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Abstract

NaBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Na–As bond distances ranging from 3.36–3.40 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 3.32–3.48 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are three 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+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+,more » and four Fe+2.17+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1228583

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; Ba2Na(FeAs)6; As-Ba-Fe-Na

OSTI Identifier:: 1749087

DOI:: https://doi.org/10.17188/1749087

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                    The Materials Project. Materials Data on Ba2Na(FeAs)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749087.

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                    The Materials Project. Materials Data on Ba2Na(FeAs)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749087

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                    The Materials Project. 2020.  
"Materials Data on Ba2Na(FeAs)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749087.  https://www.osti.gov/servlets/purl/1749087. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1749087,

  title        = {Materials Data on Ba2Na(FeAs)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Na–As bond distances ranging from 3.36–3.40 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 3.32–3.48 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.33 Å. There are three 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+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four Fe+2.17+ atoms.},

  doi          = {10.17188/1749087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1749087

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