Materials Data on NaCSN by Materials Project

doi:10.17188/1269116

Title: Materials Data on NaCSN by Materials Project

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Abstract

NaSCN crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSCN sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to two equivalent N3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NaS3N2 square pyramids. Both Na–N bond lengths are 2.46 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) Na–S bond lengths. C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one C4+ atom. S2- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing SNa3C tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-556012

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; NaCSN; C-N-Na-S

OSTI Identifier:: 1269116

DOI:: https://doi.org/10.17188/1269116

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                    The Materials Project. Materials Data on NaCSN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269116.

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                    The Materials Project. Materials Data on NaCSN by Materials Project.  United States.  doi:https://doi.org/10.17188/1269116

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                    The Materials Project. 2020.  
"Materials Data on NaCSN by Materials Project".  United States.  doi:https://doi.org/10.17188/1269116.  https://www.osti.gov/servlets/purl/1269116. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1269116,

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

  author       = {The Materials Project},

  abstractNote = {NaSCN crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSCN sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to two equivalent N3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NaS3N2 square pyramids. Both Na–N bond lengths are 2.46 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) Na–S bond lengths. C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one C4+ atom. S2- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing SNa3C tetrahedra.},

  doi          = {10.17188/1269116},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269116

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