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Title: Materials Data on KHCS2N by Materials Project

Abstract

KCNHS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.64 Å. C4+ is bonded in a distorted trigonal planar geometry to one N2- and two S2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.38 Å. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1200643
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; KHCS2N; C-H-K-N-S
OSTI Identifier:
1740549
DOI:
https://doi.org/10.17188/1740549

Citation Formats

The Materials Project. Materials Data on KHCS2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740549.
The Materials Project. Materials Data on KHCS2N by Materials Project. United States. doi:https://doi.org/10.17188/1740549
The Materials Project. 2020. "Materials Data on KHCS2N by Materials Project". United States. doi:https://doi.org/10.17188/1740549. https://www.osti.gov/servlets/purl/1740549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740549,
title = {Materials Data on KHCS2N by Materials Project},
author = {The Materials Project},
abstractNote = {KCNHS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.64 Å. C4+ is bonded in a distorted trigonal planar geometry to one N2- and two S2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.38 Å. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.},
doi = {10.17188/1740549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}