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Title: Materials Data on H3SNO3 by Materials Project

Abstract

NH3SO3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. The N–S bond length is 1.84 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757595
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; H3SNO3; H-N-O-S
OSTI Identifier:
1290848
DOI:
10.17188/1290848

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3SNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290848.
Persson, Kristin, & Project, Materials. Materials Data on H3SNO3 by Materials Project. United States. doi:10.17188/1290848.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3SNO3 by Materials Project". United States. doi:10.17188/1290848. https://www.osti.gov/servlets/purl/1290848. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290848,
title = {Materials Data on H3SNO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH3SO3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. The N–S bond length is 1.84 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1290848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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