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Title: Materials Data on K6H6S6N2O23 by Materials Project

Abstract

K6N2H6S6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+4.67+more » sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one N3+, and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706366
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; K6H6S6N2O23; H-K-N-O-S
OSTI Identifier:
1286174
DOI:
10.17188/1286174

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K6H6S6N2O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286174.
Persson, Kristin, & Project, Materials. Materials Data on K6H6S6N2O23 by Materials Project. United States. doi:10.17188/1286174.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K6H6S6N2O23 by Materials Project". United States. doi:10.17188/1286174. https://www.osti.gov/servlets/purl/1286174. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286174,
title = {Materials Data on K6H6S6N2O23 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K6N2H6S6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one N3+, and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.},
doi = {10.17188/1286174},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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