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Title: Materials Data on K3HS3O5 by Materials Project

Abstract

K6H2S3O10(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 K6H2S3O10 framework. In the K6H2S3O10 framework, there are six inequivalent K1+ sites. In the first 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 2.71–2.83 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 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 2.68–3.16 Å. In the fourth 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 2.78–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.90 Å. In the sixth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distancesmore » ranging from 2.70–2.92 Å. There are two 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 0.99 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. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ 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 S2+ site, S2+ 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202517
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3HS3O5; H-K-O-S
OSTI Identifier:
1654735
DOI:
https://doi.org/10.17188/1654735

Citation Formats

The Materials Project. Materials Data on K3HS3O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654735.
The Materials Project. Materials Data on K3HS3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1654735
The Materials Project. 2019. "Materials Data on K3HS3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1654735. https://www.osti.gov/servlets/purl/1654735. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654735,
title = {Materials Data on K3HS3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {K6H2S3O10(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 K6H2S3O10 framework. In the K6H2S3O10 framework, there are six inequivalent K1+ sites. In the first 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 2.71–2.83 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.90 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 2.68–3.16 Å. In the fourth 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 2.78–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.90 Å. In the sixth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.92 Å. There are two 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 0.99 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. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ 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 S2+ site, S2+ 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1654735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}