Materials Data on Ba3(SnAs2)2 by Materials Project

doi:10.17188/1192524

Title: Materials Data on Ba3(SnAs2)2 by Materials Project

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Abstract

Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shortermore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-17470

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Ba-Sn; Ba3(SnAs2)2; crystal structure

OSTI Identifier:: 1192524

DOI:: https://doi.org/10.17188/1192524

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                    Materials Data on Ba3(SnAs2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192524.

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                    Materials Data on Ba3(SnAs2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192524

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                    2020.  
"Materials Data on Ba3(SnAs2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192524.  https://www.osti.gov/servlets/purl/1192524. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1192524,

  title        = {Materials Data on Ba3(SnAs2)2 by Materials Project},

  
  abstractNote = {Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form AsBa4Sn2 octahedra that share corners with eight AsBa5Sn octahedra and edges with eight AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°. In the second As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form AsBa5Sn octahedra that share corners with seven AsBa4Sn2 octahedra and edges with ten AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the fourth As3- site, As3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°.},

  doi          = {10.17188/1192524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1192524

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