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Title: Materials Data on KNaSO4 by Materials Project

Abstract

KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-555552
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; KNaSO4; K-Na-O-S
OSTI Identifier:
1268870
DOI:
10.17188/1268870

Citation Formats

The Materials Project. Materials Data on KNaSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268870.
The Materials Project. Materials Data on KNaSO4 by Materials Project. United States. doi:10.17188/1268870.
The Materials Project. 2020. "Materials Data on KNaSO4 by Materials Project". United States. doi:10.17188/1268870. https://www.osti.gov/servlets/purl/1268870. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1268870,
title = {Materials Data on KNaSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.},
doi = {10.17188/1268870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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