Materials Data on ZnH8C2N4(ClO)2 by Materials Project

doi:10.17188/1200186

Title: Materials Data on ZnH8C2N4(ClO)2 by Materials Project

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Abstract

ZnC2N4H8(OCl)2 is beta-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnC2N4H8(OCl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first 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 second N3- site, N3- is bonded in a trigonal planar geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-24664

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; ZnH8C2N4(ClO)2; C-Cl-H-N-O-Zn

OSTI Identifier:: 1200186

DOI:: https://doi.org/10.17188/1200186

Citation Formats


                    The Materials Project. Materials Data on ZnH8C2N4(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200186.

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                    The Materials Project. Materials Data on ZnH8C2N4(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200186

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                    The Materials Project. 2020.  
"Materials Data on ZnH8C2N4(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200186.  https://www.osti.gov/servlets/purl/1200186. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1200186,

  title        = {Materials Data on ZnH8C2N4(ClO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnC2N4H8(OCl)2 is beta-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnC2N4H8(OCl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Zn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first 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 second 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 third 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 fourth 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. There are eight 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. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ 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          = {10.17188/1200186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1200186

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