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Title: Materials Data on K3SO4F by Materials Project

Abstract

K3SO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557035
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; K3SO4F; F-K-O-S
OSTI Identifier:
1269667
DOI:
10.17188/1269667

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3SO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269667.
Persson, Kristin, & Project, Materials. Materials Data on K3SO4F by Materials Project. United States. doi:10.17188/1269667.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3SO4F by Materials Project". United States. doi:10.17188/1269667. https://www.osti.gov/servlets/purl/1269667. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269667,
title = {Materials Data on K3SO4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3SO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.},
doi = {10.17188/1269667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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