Materials Data on NaCSN by Materials Project

doi:10.17188/1281451

Title: Materials Data on NaCSN by Materials Project

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Abstract

NaSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NaS3N3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.45 Å) and two longer (2.59 Å) Na–N bond lengths. There are two shorter (2.98 Å) and one longer (3.04 Å) Na–S bond lengths. C4+ is bonded in a distorted linear 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 to three equivalent Na1+ and one C4+ atom to form distorted NNa3C tetrahedra that share corners with two equivalent NNa3C tetrahedra, corners with eight equivalent SNa3C tetrahedra, an edgeedge with one SNa3C tetrahedra, and edges with two equivalent NNa3C tetrahedra. S2- is bonded to three equivalent Na1+ and one C4+ atom to form SNa3C tetrahedra that share corners with six equivalent SNa3C tetrahedra, corners with eight equivalent NNa3C tetrahedra, and an edgeedge with one NNa3C tetrahedra.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-6633

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:: 1281451

DOI:: https://doi.org/10.17188/1281451

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                    The Materials Project. Materials Data on NaCSN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281451.

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                    The Materials Project. Materials Data on NaCSN by Materials Project.  United States.  doi:https://doi.org/10.17188/1281451

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                    The Materials Project. 2020.  
"Materials Data on NaCSN by Materials Project".  United States.  doi:https://doi.org/10.17188/1281451.  https://www.osti.gov/servlets/purl/1281451. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1281451,

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

  author       = {The Materials Project},

  abstractNote = {NaSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NaS3N3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.45 Å) and two longer (2.59 Å) Na–N bond lengths. There are two shorter (2.98 Å) and one longer (3.04 Å) Na–S bond lengths. C4+ is bonded in a distorted linear 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 to three equivalent Na1+ and one C4+ atom to form distorted NNa3C tetrahedra that share corners with two equivalent NNa3C tetrahedra, corners with eight equivalent SNa3C tetrahedra, an edgeedge with one SNa3C tetrahedra, and edges with two equivalent NNa3C tetrahedra. S2- is bonded to three equivalent Na1+ and one C4+ atom to form SNa3C tetrahedra that share corners with six equivalent SNa3C tetrahedra, corners with eight equivalent NNa3C tetrahedra, and an edgeedge with one NNa3C tetrahedra.},

  doi          = {10.17188/1281451},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281451

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