Materials Data on Na6Sn2S7 by Materials Project

doi:10.17188/1208481

Title: Materials Data on Na6Sn2S7 by Materials Project

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Abstract

Na6Sn2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.46 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one NaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-4907

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; Na6Sn2S7; Na-S-Sn

OSTI Identifier:: 1208481

DOI:: https://doi.org/10.17188/1208481

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                    The Materials Project. Materials Data on Na6Sn2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208481.

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                    The Materials Project. Materials Data on Na6Sn2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208481

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                    The Materials Project. 2020.  
"Materials Data on Na6Sn2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208481.  https://www.osti.gov/servlets/purl/1208481. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1208481,

  title        = {Materials Data on Na6Sn2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6Sn2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.46 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one NaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Na1+ and one Sn4+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of edge and corner-sharing SNa5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms.},

  doi          = {10.17188/1208481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208481

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