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Title: Materials Data on NaH5(SO4)3 by Materials Project

Abstract

NaH(SO3)2H2O2H2SO2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; four water molecules; two H2SO2 clusters; and one NaH(SO3)2 ribbon oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two 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 S6+ atom. The H–S bond length is 1.39 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.65 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the NaH(SO3)2 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. H1+ is bonded in a single-bond geometry to one S6+more » atom. The H–S bond length is 1.39 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.47 Å) and one longer (1.97 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one S6+, and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-734160
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; NaH5(SO4)3; H-Na-O-S
OSTI Identifier:
1287741
DOI:
10.17188/1287741

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH5(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287741.
Persson, Kristin, & Project, Materials. Materials Data on NaH5(SO4)3 by Materials Project. United States. doi:10.17188/1287741.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH5(SO4)3 by Materials Project". United States. doi:10.17188/1287741. https://www.osti.gov/servlets/purl/1287741. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287741,
title = {Materials Data on NaH5(SO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaH(SO3)2H2O2H2SO2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; four water molecules; two H2SO2 clusters; and one NaH(SO3)2 ribbon oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two 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 S6+ atom. The H–S bond length is 1.39 Å. S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.65 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the NaH(SO3)2 ribbon, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.94 Å. H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.47 Å) and one longer (1.97 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one S6+, and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.},
doi = {10.17188/1287741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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