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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 (1.04 Å) N–H bond length. The N–S bond length is 1.86 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 is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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:
Publication Date:
Other Number(s):
mp-603327
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H3SNO3; H-N-O-S
OSTI Identifier:
1272836
DOI:
https://doi.org/10.17188/1272836

Citation Formats

The Materials Project. Materials Data on H3SNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272836.
The Materials Project. Materials Data on H3SNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1272836
The Materials Project. 2020. "Materials Data on H3SNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1272836. https://www.osti.gov/servlets/purl/1272836. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272836,
title = {Materials Data on H3SNO3 by Materials Project},
author = {The Materials Project},
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 (1.04 Å) N–H bond length. The N–S bond length is 1.86 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 is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 = {10.17188/1272836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}