Materials Data on ZnH8C4(N4Cl)2 by Materials Project

doi:10.17188/1184015

Title: Materials Data on ZnH8C4(N4Cl)2 by Materials Project

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Abstract

ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-600171

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; ZnH8C4(N4Cl)2; C-Cl-H-N-Zn

OSTI Identifier:: 1184015

DOI:: https://doi.org/10.17188/1184015

Citation Formats


                    The Materials Project. Materials Data on ZnH8C4(N4Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184015.

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                    The Materials Project. Materials Data on ZnH8C4(N4Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184015

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                    The Materials Project. 2020.  
"Materials Data on ZnH8C4(N4Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184015.  https://www.osti.gov/servlets/purl/1184015. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1184015,

  title        = {Materials Data on ZnH8C4(N4Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- 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. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are seven 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. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.},

  doi          = {10.17188/1184015},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1184015

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