Materials Data on HSN by Materials Project

doi:10.17188/1203701

Title: Materials Data on HSN by Materials Project

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Abstract

SHN1 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.69 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. In the third N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29349

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; HSN; H-N-S

OSTI Identifier:: 1203701

DOI:: https://doi.org/10.17188/1203701

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                    The Materials Project. Materials Data on HSN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203701.

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                    The Materials Project. Materials Data on HSN by Materials Project.  United States.  doi:https://doi.org/10.17188/1203701

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                    The Materials Project. 2020.  
"Materials Data on HSN by Materials Project".  United States.  doi:https://doi.org/10.17188/1203701.  https://www.osti.gov/servlets/purl/1203701. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203701,

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

  author       = {The Materials Project},

  abstractNote = {SHN1 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.69 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. In the third N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. Both N–S bond lengths are 1.68 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N1+ atoms.},

  doi          = {10.17188/1203701},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203701

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