Materials Data on H4CSN2 by Materials Project

doi:10.17188/1287413

Title: Materials Data on H4CSN2 by Materials Project

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Abstract

CN2H4S crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. N3- 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-721896

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; H4CSN2; C-H-N-S

OSTI Identifier:: 1287413

DOI:: https://doi.org/10.17188/1287413

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                    The Materials Project. Materials Data on H4CSN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287413.

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                    The Materials Project. Materials Data on H4CSN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287413

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                    The Materials Project. 2020.  
"Materials Data on H4CSN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287413.  https://www.osti.gov/servlets/purl/1287413. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1287413,

  title        = {Materials Data on H4CSN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CN2H4S crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. N3- 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1287413},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287413

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