Materials Data on ZnH8C4(NO3)2 by Materials Project

doi:10.17188/1685297

Title: Materials Data on ZnH8C4(NO3)2 by Materials Project

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Abstract

ZnC2H8(NO2)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two ZnC2H8(NO2)2 clusters. In each ZnC2H8(NO2)2 cluster, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.44 Å) Zn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalentmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1195352

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-N-O-Zn; ZnH8C4(NO3)2; crystal structure

OSTI Identifier:: 1685297

DOI:: https://doi.org/10.17188/1685297

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                    Materials Data on ZnH8C4(NO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685297.

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                    Materials Data on ZnH8C4(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685297

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                    2019.  
"Materials Data on ZnH8C4(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685297.  https://www.osti.gov/servlets/purl/1685297. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1685297,

  title        = {Materials Data on ZnH8C4(NO3)2 by Materials Project},

  
  abstractNote = {ZnC2H8(NO2)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two ZnC2H8(NO2)2 clusters. In each ZnC2H8(NO2)2 cluster, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.44 Å) Zn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom.},

  doi          = {10.17188/1685297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685297

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