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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 bent 120 degrees geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.99 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.36 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.41 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.68more » Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two S6+ atoms.« less

Publication Date:
Other Number(s):
mp-1173871
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:
1662509
DOI:
https://doi.org/10.17188/1662509

Citation Formats

The Materials Project. Materials Data on Na2SO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662509.
The Materials Project. Materials Data on Na2SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1662509
The Materials Project. 2019. "Materials Data on Na2SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1662509. https://www.osti.gov/servlets/purl/1662509. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662509,
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 bent 120 degrees geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.99 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.36 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.41 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Na1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two S6+ atoms.},
doi = {10.17188/1662509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}