Materials Data on ZnH12(NO3)2 by Materials Project

doi:10.17188/1744773

Title: Materials Data on ZnH12(NO3)2 by Materials Project

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Abstract

ZnNHO3(H2)5HNO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four molecular hydrogen molecules, four nitric acid molecules, and four ZnNHO3 clusters. In each ZnNHO3 cluster, Zn2+ is bonded in a distorted linear geometry to one H1+ and one O2- atom. The Zn–H bond length is 1.51 Å. The Zn–O bond length is 1.89 Å. N1- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.37 Å. H1+ is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1207751

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; H-N-O-Zn; ZnH12(NO3)2; crystal structure

OSTI Identifier:: 1744773

DOI:: https://doi.org/10.17188/1744773

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                    Materials Data on ZnH12(NO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744773.

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                    Materials Data on ZnH12(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744773

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                    2020.  
"Materials Data on ZnH12(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744773.  https://www.osti.gov/servlets/purl/1744773. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744773,

  title        = {Materials Data on ZnH12(NO3)2 by Materials Project},

  
  abstractNote = {ZnNHO3(H2)5HNO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four molecular hydrogen molecules, four nitric acid molecules, and four ZnNHO3 clusters. In each ZnNHO3 cluster, Zn2+ is bonded in a distorted linear geometry to one H1+ and one O2- atom. The Zn–H bond length is 1.51 Å. The Zn–O bond length is 1.89 Å. N1- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.37 Å. H1+ is bonded in a single-bond geometry to one Zn2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1- atom.},

  doi          = {10.17188/1744773},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744773

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