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Title: Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project

Abstract

Ag2C3H12S3(N3Br)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Ag2C3H12S3(N3Br)2 ribbons oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are a spread of Ag–S bond distances ranging from 2.46–3.17 Å. The Ag–Br bond length is 2.73 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site,more » N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one Ag1+ atom.« less

Publication Date:
Other Number(s):
mp-1202797
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; Ag2H12C3S3(BrN3)2; Ag-Br-C-H-N-S
OSTI Identifier:
1656343
DOI:
https://doi.org/10.17188/1656343

Citation Formats

The Materials Project. Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656343.
The Materials Project. Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656343
The Materials Project. 2019. "Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656343. https://www.osti.gov/servlets/purl/1656343. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656343,
title = {Materials Data on Ag2H12C3S3(BrN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2C3H12S3(N3Br)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Ag2C3H12S3(N3Br)2 ribbons oriented in the (1, 0, 0) direction. Ag1+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are a spread of Ag–S bond distances ranging from 2.46–3.17 Å. The Ag–Br bond length is 2.73 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Ag1+ and one C4+ atom. Br1- is bonded in a distorted single-bond geometry to one Ag1+ atom.},
doi = {10.17188/1656343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}