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Title: Materials Data on CsHgC3(SN)3 by Materials Project

Abstract

CsHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six N3- and three S2- atoms. There are a spread of Cs–N bond distances ranging from 3.22–3.68 Å. There are a spread of Cs–S bond distances ranging from 3.85–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- and one S2- atom. There are a spread of Cs–N bond distances ranging from 3.33–3.54 Å. The Cs–S bond length is 4.06 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.19 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a trigonal bipyramidal geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.12 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linearmore » 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 1.66 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. In the fourth 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 1.67 Å. In the fifth 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 sixth 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 six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.16 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.23 Å. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Hg2+, and one C4+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, one C4+, and one N3- atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one C4+, and one N3- atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Hg2+, and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1196478
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; CsHgC3(SN)3; C-Cs-Hg-N-S
OSTI Identifier:
1710362
DOI:
https://doi.org/10.17188/1710362

Citation Formats

The Materials Project. Materials Data on CsHgC3(SN)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710362.
The Materials Project. Materials Data on CsHgC3(SN)3 by Materials Project. United States. doi:https://doi.org/10.17188/1710362
The Materials Project. 2019. "Materials Data on CsHgC3(SN)3 by Materials Project". United States. doi:https://doi.org/10.17188/1710362. https://www.osti.gov/servlets/purl/1710362. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710362,
title = {Materials Data on CsHgC3(SN)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsHgC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six N3- and three S2- atoms. There are a spread of Cs–N bond distances ranging from 3.22–3.68 Å. There are a spread of Cs–S bond distances ranging from 3.85–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- and one S2- atom. There are a spread of Cs–N bond distances ranging from 3.33–3.54 Å. The Cs–S bond length is 4.06 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.19 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a trigonal bipyramidal geometry to one N3- and four S2- atoms. The Hg–N bond length is 3.12 Å. There are a spread of Hg–S bond distances ranging from 2.48–3.24 Å. There are six 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 1.66 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. In the fourth 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 1.67 Å. In the fifth 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 sixth 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 six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.16 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+, one C4+, and one S2- atom. The N–S bond length is 3.23 Å. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Hg2+, and one C4+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, two Hg2+, one C4+, and one N3- atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+, one Hg2+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one C4+, and one N3- atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Hg2+, and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom.},
doi = {10.17188/1710362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}