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

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 » 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.« less

Publication Date:
Other Number(s):
mp-759665
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnH20S2(NO7)2; H-N-O-S-Zn
OSTI Identifier:
1291463
DOI:
https://doi.org/10.17188/1291463

Citation Formats

The Materials Project. Materials Data on ZnH20S2(NO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291463.
The Materials Project. Materials Data on ZnH20S2(NO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1291463
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1291463,
title = {Materials Data on ZnH20S2(NO7)2 by Materials Project},
author = {The 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 = {2020},
month = {5}
}