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Title: Materials Data on KHgC3(SN)3 by Materials Project

Abstract

KHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. The K–S bond length is 3.69 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+more » and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630760
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; KHgC3(SN)3; C-Hg-K-N-S
OSTI Identifier:
1278996
DOI:
10.17188/1278996

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KHgC3(SN)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278996.
Persson, Kristin, & Project, Materials. Materials Data on KHgC3(SN)3 by Materials Project. United States. doi:10.17188/1278996.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KHgC3(SN)3 by Materials Project". United States. doi:10.17188/1278996. https://www.osti.gov/servlets/purl/1278996. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278996,
title = {Materials Data on KHgC3(SN)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KHgC3(NS)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven N3- and one S2- atom. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. The K–S bond length is 3.69 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.},
doi = {10.17188/1278996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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