Materials Data on H5C2S2N3 by Materials Project

doi:10.17188/1662665

Title: Materials Data on H5C2S2N3 by Materials Project

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Abstract

S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181569

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; H5C2S2N3; C-H-N-S

OSTI Identifier:: 1662665

DOI:: https://doi.org/10.17188/1662665

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                    The Materials Project. Materials Data on H5C2S2N3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662665.

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                    The Materials Project. Materials Data on H5C2S2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662665

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                    The Materials Project. 2019.  
"Materials Data on H5C2S2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662665.  https://www.osti.gov/servlets/purl/1662665. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1662665,

  title        = {Materials Data on H5C2S2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.},

  doi          = {10.17188/1662665},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662665

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