Materials Data on ZnH20S2(NO7)2 by Materials Project

doi:10.17188/1291463

Title: Materials Data on ZnH20S2(NO7)2 by Materials Project

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Abstract

Zn(H5O3)2(NH4)2(HSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four sulfuric acid molecules, and two Zn(H5O3)2 clusters. In each Zn(H5O3)2 cluster, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms.more »« less

Publication Date:: Fri May 29 04:00:00 UTC 2020

Other Number(s):: mp-759665

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-S-Zn; ZnH20S2(NO7)2; crystal structure

OSTI Identifier:: 1291463

DOI:: https://doi.org/10.17188/1291463

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                    Materials Data on ZnH20S2(NO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291463.

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                    Materials Data on ZnH20S2(NO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291463

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                    2020.  
"Materials Data on ZnH20S2(NO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291463.  https://www.osti.gov/servlets/purl/1291463. Pub date:Fri May 29 04:00:00 UTC 2020

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@article{osti_1291463,

  title        = {Materials Data on ZnH20S2(NO7)2 by Materials Project},

  
  abstractNote = {Zn(H5O3)2(NH4)2(HSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four sulfuric acid molecules, and two Zn(H5O3)2 clusters. In each Zn(H5O3)2 cluster, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms.},

  doi          = {10.17188/1291463},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 04:00:00 UTC 2020},

  month        = {Fri May 29 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1291463

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