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Title: Materials Data on CsZnAgC4(SN)4 by Materials Project

Abstract

CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 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 1.63 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 1.19 Å.more » The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630391
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; CsZnAgC4(SN)4; Ag-C-Cs-N-S-Zn
OSTI Identifier:
1278986
DOI:
10.17188/1278986

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsZnAgC4(SN)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278986.
Persson, Kristin, & Project, Materials. Materials Data on CsZnAgC4(SN)4 by Materials Project. United States. doi:10.17188/1278986.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsZnAgC4(SN)4 by Materials Project". United States. doi:10.17188/1278986. https://www.osti.gov/servlets/purl/1278986. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278986,
title = {Materials Data on CsZnAgC4(SN)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 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 1.63 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 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.},
doi = {10.17188/1278986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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