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Title: Materials Data on NaH2SNO3 by Materials Project

Abstract

Na3N2H4S3O9NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3N2H4S3O9 framework. In the Na3N2H4S3O9 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one S2- and seven O2- atoms. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–Hmore » bond length. The N–S bond length is 1.82 Å. There are four 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 distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.48 Å) and one longer (1.71 Å) S–O bond length. In the second S2- site, S2- is bonded in a single-bond geometry to one Na1+ and one O2- atom. The S–O bond length is 1.67 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one O2- atom. The O–O bond length is 1.42 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two O2- atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1180298
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; NaH2SNO3; H-N-Na-O-S
OSTI Identifier:
1728883
DOI:
https://doi.org/10.17188/1728883

Citation Formats

The Materials Project. Materials Data on NaH2SNO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728883.
The Materials Project. Materials Data on NaH2SNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1728883
The Materials Project. 2020. "Materials Data on NaH2SNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1728883. https://www.osti.gov/servlets/purl/1728883. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1728883,
title = {Materials Data on NaH2SNO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3N2H4S3O9NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3N2H4S3O9 framework. In the Na3N2H4S3O9 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one S2- and seven O2- atoms. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.82 Å. There are four 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 distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.48 Å) and one longer (1.71 Å) S–O bond length. In the second S2- site, S2- is bonded in a single-bond geometry to one Na1+ and one O2- atom. The S–O bond length is 1.67 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one O2- atom. The O–O bond length is 1.42 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two O2- atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom.},
doi = {10.17188/1728883},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}