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Title: Materials Data on K2HS2NO7 by Materials Project

Abstract

K2NHS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.79–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one S6+, and one O2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.72 Å. The N–O bond length is 1.46 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are seven inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one N1-, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204851
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; K2HS2NO7; H-K-N-O-S
OSTI Identifier:
1734237
DOI:
https://doi.org/10.17188/1734237

Citation Formats

The Materials Project. Materials Data on K2HS2NO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734237.
The Materials Project. Materials Data on K2HS2NO7 by Materials Project. United States. doi:https://doi.org/10.17188/1734237
The Materials Project. 2020. "Materials Data on K2HS2NO7 by Materials Project". United States. doi:https://doi.org/10.17188/1734237. https://www.osti.gov/servlets/purl/1734237. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1734237,
title = {Materials Data on K2HS2NO7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NHS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.79–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one S6+, and one O2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.72 Å. The N–O bond length is 1.46 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one N1-, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.},
doi = {10.17188/1734237},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}