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

Title: Materials Data on K6H(S2O3)3 by Materials Project

Abstract

K6H(SO3)3(S)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one K6H(SO3)3 framework. In the K6H(SO3)3 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The K–H bond length is 3.03 Å. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. In the fourth 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 2.73–3.11 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry tomore » one H1+ and four O2- atoms. The K–H bond length is 3.05 Å. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. H1+ is bonded in a 2-coordinate geometry to two K1+ atoms. There are three inequivalent S+1.83+ sites. In the first S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+1.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.83+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S+1.83+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one S+1.83+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+1.83+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S+1.83+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+1.83+ atom.« less

Publication Date:
Other Number(s):
mp-1212350
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; K6H(S2O3)3; H-K-O-S
OSTI Identifier:
1662370
DOI:
https://doi.org/10.17188/1662370

Citation Formats

The Materials Project. Materials Data on K6H(S2O3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662370.
The Materials Project. Materials Data on K6H(S2O3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662370
The Materials Project. 2019. "Materials Data on K6H(S2O3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662370. https://www.osti.gov/servlets/purl/1662370. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662370,
title = {Materials Data on K6H(S2O3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K6H(SO3)3(S)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one K6H(SO3)3 framework. In the K6H(SO3)3 framework, there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The K–H bond length is 3.03 Å. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. In the fourth 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 2.73–3.11 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.87 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The K–H bond length is 3.05 Å. There are a spread of K–O bond distances ranging from 2.68–2.81 Å. H1+ is bonded in a 2-coordinate geometry to two K1+ atoms. There are three inequivalent S+1.83+ sites. In the first S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S+1.83+ site, S+1.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+1.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.83+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S+1.83+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one S+1.83+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+1.83+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+1.83+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S+1.83+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+1.83+ atom.},
doi = {10.17188/1662370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}