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Title: Materials Data on AuC2S2BrN4 by Materials Project

Abstract

AuC2N4S2Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AuC2N4S2Br ribbons oriented in the (0, 0, 1) direction. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Br5+ atom. The N–Br bond length is 2.08 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.32 Å. S2- is bonded in a 3-coordinate geometry to one Au3+, one N3-, and one S2- atom. The S–S bond length is 2.00 Å. Br5+ is bonded in a linear geometry to two equivalent N3- atoms.

Publication Date:
Other Number(s):
mp-1214973
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; AuC2S2BrN4; Au-Br-C-N-S
OSTI Identifier:
1728766
DOI:
https://doi.org/10.17188/1728766

Citation Formats

The Materials Project. Materials Data on AuC2S2BrN4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728766.
The Materials Project. Materials Data on AuC2S2BrN4 by Materials Project. United States. doi:https://doi.org/10.17188/1728766
The Materials Project. 2019. "Materials Data on AuC2S2BrN4 by Materials Project". United States. doi:https://doi.org/10.17188/1728766. https://www.osti.gov/servlets/purl/1728766. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728766,
title = {Materials Data on AuC2S2BrN4 by Materials Project},
author = {The Materials Project},
abstractNote = {AuC2N4S2Br crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AuC2N4S2Br ribbons oriented in the (0, 0, 1) direction. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Br5+ atom. The N–Br bond length is 2.08 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.32 Å. S2- is bonded in a 3-coordinate geometry to one Au3+, one N3-, and one S2- atom. The S–S bond length is 2.00 Å. Br5+ is bonded in a linear geometry to two equivalent N3- atoms.},
doi = {10.17188/1728766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}