Materials Data on NaH4CSNO2 by Materials Project

doi:10.17188/1287404

Title: Materials Data on NaH4CSNO2 by Materials Project

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Abstract

NaCNH4SO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NaCNH4SO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. Both Na–N bond lengths are 2.52 Å. There are two shorter (2.43 Å) and two longer (2.50 Å) Na–O 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 1.64 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-721712

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; NaH4CSNO2; C-H-N-Na-O-S

OSTI Identifier:: 1287404

DOI:: https://doi.org/10.17188/1287404

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                    The Materials Project. Materials Data on NaH4CSNO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287404.

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                    The Materials Project. Materials Data on NaH4CSNO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287404

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                    The Materials Project. 2020.  
"Materials Data on NaH4CSNO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287404.  https://www.osti.gov/servlets/purl/1287404. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1287404,

  title        = {Materials Data on NaH4CSNO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCNH4SO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NaCNH4SO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.52 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent N3- and four O2- atoms to form edge-sharing NaN2O4 octahedra. Both Na–N bond lengths are 2.52 Å. There are two shorter (2.43 Å) and two longer (2.50 Å) Na–O 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 1.64 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},

  doi          = {10.17188/1287404},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287404

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