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Title: Materials Data on Na2S2O5 by Materials Project

Abstract

Na2S2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the third S4+ site, S4+ is bonded in a water-like geometry to twomore » O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S4+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom.« less

Publication Date:
Other Number(s):
mp-31370
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; Na2S2O5; Na-O-S
OSTI Identifier:
1205615
DOI:
https://doi.org/10.17188/1205615

Citation Formats

The Materials Project. Materials Data on Na2S2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205615.
The Materials Project. Materials Data on Na2S2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1205615
The Materials Project. 2020. "Materials Data on Na2S2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1205615. https://www.osti.gov/servlets/purl/1205615. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1205615,
title = {Materials Data on Na2S2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2S2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. In the third S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S4+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S4+ atom.},
doi = {10.17188/1205615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}