DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2SO4 by Materials Project

Abstract

Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third 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 2.33–2.81 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 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length.more » There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1173730
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; Na2SO4; Na-O-S
OSTI Identifier:
1651912
DOI:
https://doi.org/10.17188/1651912

Citation Formats

The Materials Project. Materials Data on Na2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651912.
The Materials Project. Materials Data on Na2SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1651912
The Materials Project. 2020. "Materials Data on Na2SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1651912. https://www.osti.gov/servlets/purl/1651912. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1651912,
title = {Materials Data on Na2SO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third 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 2.33–2.81 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 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one O2- atom.},
doi = {10.17188/1651912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}