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Title: Materials Data on Na2SO4 by Materials Project

Abstract

Na2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505274
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:
1262409
DOI:
10.17188/1262409

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262409.
Persson, Kristin, & Project, Materials. Materials Data on Na2SO4 by Materials Project. United States. doi:10.17188/1262409.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2SO4 by Materials Project". United States. doi:10.17188/1262409. https://www.osti.gov/servlets/purl/1262409. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1262409,
title = {Materials Data on Na2SO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.02 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom.},
doi = {10.17188/1262409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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