Materials Data on H4CSIN2 by Materials Project

doi:10.17188/1682652

Title: Materials Data on H4CSIN2 by Materials Project

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Abstract

C2N4H8S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C2N4H8S2I clusters. In each C2N4H8S2I cluster, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- 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 second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1204670

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; H4CSIN2; C-H-I-N-S

OSTI Identifier:: 1682652

DOI:: https://doi.org/10.17188/1682652

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                    The Materials Project. Materials Data on H4CSIN2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1682652.

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                    The Materials Project. Materials Data on H4CSIN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682652

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                    The Materials Project. 2019.  
"Materials Data on H4CSIN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682652.  https://www.osti.gov/servlets/purl/1682652. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1682652,

  title        = {Materials Data on H4CSIN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2N4H8S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C2N4H8S2I clusters. In each C2N4H8S2I cluster, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- 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 second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one C4+ and one I1- atom. The S–I bond length is 2.64 Å. I1- is bonded in a linear geometry to two equivalent S2- atoms.},

  doi          = {10.17188/1682652},

  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/10.17188/1682652

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