Materials Data on H6C2S(BrN)2 by Materials Project

doi:10.17188/1684430

Title: Materials Data on H6C2S(BrN)2 by Materials Project

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Abstract

C2H6S(NBr)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four C2H6S(NBr)2 clusters. C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.80 Å. N3- is bonded in a distorted single-bond geometry to one S2- and one Br1- atom. The N–S bond length is 1.58 Å. The N–Br bond length is 1.92 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a 4-coordinate geometry to two equivalent C2+ and two equivalent N3- atoms. Br1- is bonded in a distorted single-bond geometry to one N3- atom.

Publication Date:: 2019-01-12

Other Number(s):: mp-1202739

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-C-H-N-S; H6C2S(BrN)2; crystal structure

OSTI Identifier:: 1684430

DOI:: https://doi.org/10.17188/1684430

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                    Materials Data on H6C2S(BrN)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684430.

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                    Materials Data on H6C2S(BrN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684430

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                    2019.  
"Materials Data on H6C2S(BrN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684430.  https://www.osti.gov/servlets/purl/1684430. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1684430,

  title        = {Materials Data on H6C2S(BrN)2 by Materials Project},

  
  abstractNote = {C2H6S(NBr)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four C2H6S(NBr)2 clusters. C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.80 Å. N3- is bonded in a distorted single-bond geometry to one S2- and one Br1- atom. The N–S bond length is 1.58 Å. The N–Br bond length is 1.92 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a 4-coordinate geometry to two equivalent C2+ and two equivalent N3- atoms. Br1- is bonded in a distorted single-bond geometry to one N3- atom.},

  doi          = {10.17188/1684430},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684430

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