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

Title: Materials Data on K5NaS4(ClO6)2 by Materials Project

Abstract

K5NaS4(O6Cl)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q4 geometry to eight equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.26 Å. Both K–Cl bond lengths are 3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.26 Å. Both K–Cl bond lengths are 3.19 Å. Na1+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Na–O bond lengths are 2.39 Å. Both Na–Cl bond lengths are 2.78 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. Cl1- is bonded to five K1+ and one Na1+ atommore » to form distorted corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–28°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557645
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; K5NaS4(ClO6)2; Cl-K-Na-O-S
OSTI Identifier:
1269937
DOI:
10.17188/1269937

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5NaS4(ClO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269937.
Persson, Kristin, & Project, Materials. Materials Data on K5NaS4(ClO6)2 by Materials Project. United States. doi:10.17188/1269937.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K5NaS4(ClO6)2 by Materials Project". United States. doi:10.17188/1269937. https://www.osti.gov/servlets/purl/1269937. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269937,
title = {Materials Data on K5NaS4(ClO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K5NaS4(O6Cl)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q4 geometry to eight equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.26 Å. Both K–Cl bond lengths are 3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.26 Å. Both K–Cl bond lengths are 3.19 Å. Na1+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Na–O bond lengths are 2.39 Å. Both Na–Cl bond lengths are 2.78 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. Cl1- is bonded to five K1+ and one Na1+ atom to form distorted corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–28°.},
doi = {10.17188/1269937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: