Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

doi:10.17188/1268549

Title: Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

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Abstract

ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-722401

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; ZnH16C6S2(N2Cl)2; C-Cl-H-N-S-Zn

OSTI Identifier:: 1268549

DOI:: https://doi.org/10.17188/1268549

Citation Formats


                    The Materials Project. Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268549.

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                    The Materials Project. Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268549

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                    The Materials Project. 2020.  
"Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268549.  https://www.osti.gov/servlets/purl/1268549. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1268549,

  title        = {Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Zn2+ and one C atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.},

  doi          = {10.17188/1268549},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268549

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