Materials Data on HS7N by Materials Project

doi:10.17188/1200016

Title: Materials Data on HS7N by Materials Project

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Abstract

NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two equivalent S+0.86- atoms. Both S–S bond lengths are 2.06 Å. In the second S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-24290

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; HS7N; H-N-S

OSTI Identifier:: 1200016

DOI:: https://doi.org/10.17188/1200016

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                    The Materials Project. Materials Data on HS7N by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1200016.

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                    The Materials Project. Materials Data on HS7N by Materials Project.  United States.  doi:https://doi.org/10.17188/1200016

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                    The Materials Project. 2017.  
"Materials Data on HS7N by Materials Project".  United States.  doi:https://doi.org/10.17188/1200016.  https://www.osti.gov/servlets/purl/1200016. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1200016,

  title        = {Materials Data on HS7N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two equivalent S+0.86- atoms. Both S–S bond lengths are 2.06 Å. In the second S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.08 Å. In the fourth S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms.},

  doi          = {10.17188/1200016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1200016

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