Materials Data on H12C2S(N5O4)2 by Materials Project

doi:10.17188/1697878

Title: Materials Data on H12C2S(N5O4)2 by Materials Project

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Abstract

C2H12S(N5O4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four C2H12S(N5O4)2 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N+0.20- atoms. There is one shorter (1.32 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.20- atom. The N–N bond length is 1.33 Å. In the second N+0.20- site, N+0.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one N+0.20- and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+0.20- site, N+0.20- is bonded in a trigonal non-coplanar geometry to one N+0.20- and three H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1197215

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; H12C2S(N5O4)2; C-H-N-O-S

OSTI Identifier:: 1697878

DOI:: https://doi.org/10.17188/1697878

Citation Formats


                    The Materials Project. Materials Data on H12C2S(N5O4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1697878.

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                    The Materials Project. Materials Data on H12C2S(N5O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1697878

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                    The Materials Project. 2019.  
"Materials Data on H12C2S(N5O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1697878.  https://www.osti.gov/servlets/purl/1697878. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1697878,

  title        = {Materials Data on H12C2S(N5O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2H12S(N5O4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four C2H12S(N5O4)2 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N+0.20- atoms. There is one shorter (1.32 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.20- atom. The N–N bond length is 1.33 Å. In the second N+0.20- site, N+0.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one N+0.20- and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+0.20- site, N+0.20- is bonded in a trigonal non-coplanar geometry to one N+0.20- and three H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. In the fifth N+0.20- site, N+0.20- is bonded in a 2-coordinate geometry to one C4+, one N+0.20-, and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- and one O2- atom. The H–O bond length is 1.69 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- and one O2- atom. The H–O bond length is 1.69 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom.},

  doi          = {10.17188/1697878},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1697878

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