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Title: Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project

Abstract

Cs2CaAg2C6H4S6(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two N3-, five S2-, and one O2- atom. There are one shorter (3.73 Å) and one longer (3.75 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.81–4.17 Å. The Cs–O bond length is 3.65 Å. Ca2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. Both Ca–O bond lengths are 2.42 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.96 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 1.19 Å. The C–S bond length is 1.64 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 1.64 Å. In the third C4+ site,more » C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Ca2+, and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and one C4+ atom to form distorted corner-sharing SCsAg2C trigonal pyramids. 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 distorted water-like geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Cs1+, one Ca2+, and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201374
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; Cs2CaAg2H4C6S6(N3O)2; Ag-C-Ca-Cs-H-N-O-S
OSTI Identifier:
1717078
DOI:
https://doi.org/10.17188/1717078

Citation Formats

The Materials Project. Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717078.
The Materials Project. Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717078
The Materials Project. 2019. "Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717078. https://www.osti.gov/servlets/purl/1717078. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717078,
title = {Materials Data on Cs2CaAg2H4C6S6(N3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CaAg2C6H4S6(N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two N3-, five S2-, and one O2- atom. There are one shorter (3.73 Å) and one longer (3.75 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.81–4.17 Å. The Cs–O bond length is 3.65 Å. Ca2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. Both Ca–O bond lengths are 2.42 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.96 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 1.19 Å. The C–S bond length is 1.64 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 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Ca2+, and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and one C4+ atom to form distorted corner-sharing SCsAg2C trigonal pyramids. 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 distorted water-like geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Cs1+, one Ca2+, and two H1+ atoms.},
doi = {10.17188/1717078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}