Materials Data on Ba2Na(SnAs)6 by Materials Project

doi:10.17188/1710581

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

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Abstract

NaBa2(SnAs)6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NaBa2(SnAs)6 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six As3- atoms to form NaAs6 octahedra that share edges with six equivalent BaAs6 octahedra. All Na–As bond lengths are 3.25 Å. Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share edges with three equivalent NaAs6 octahedra and edges with three equivalent BaAs6 octahedra. All Ba–As bond lengths are 3.29 Å. There are two inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.78–2.82 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Na1+, two equivalent Ba2+, and three Sn+2.17+ atoms to form a mixture of edge and corner-sharing AsBa2NaSn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second As3- site, As3-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1228433

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(SnAs)6; As-Ba-Na-Sn

OSTI Identifier:: 1710581

DOI:: https://doi.org/10.17188/1710581

Citation Formats


                    The Materials Project. Materials Data on Ba2Na(SnAs)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710581.

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                    The Materials Project. Materials Data on Ba2Na(SnAs)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710581

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                    The Materials Project. 2020.  
"Materials Data on Ba2Na(SnAs)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710581.  https://www.osti.gov/servlets/purl/1710581. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1710581,

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

  author       = {The Materials Project},

  abstractNote = {NaBa2(SnAs)6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NaBa2(SnAs)6 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six As3- atoms to form NaAs6 octahedra that share edges with six equivalent BaAs6 octahedra. All Na–As bond lengths are 3.25 Å. Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share edges with three equivalent NaAs6 octahedra and edges with three equivalent BaAs6 octahedra. All Ba–As bond lengths are 3.29 Å. There are two inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.78–2.82 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Na1+, two equivalent Ba2+, and three Sn+2.17+ atoms to form a mixture of edge and corner-sharing AsBa2NaSn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second As3- site, As3- is bonded to one Na1+, two equivalent Ba2+, and three Sn+2.17+ atoms to form a mixture of edge and corner-sharing AsBa2NaSn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1710581},

  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/10.17188/1710581

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