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Title: Materials Data on S4(BrN)3 by Materials Project

Abstract

N3S4Br(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four N3S4Br clusters. In each N3S4Br cluster, there are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the third S2- site, S2- is bonded in amore » bent 120 degrees geometry to two N+0.33- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. Br3+ is bonded in a 1-coordinate geometry to two S2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-27378
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; S4(BrN)3; Br-N-S
OSTI Identifier:
1201597
DOI:
https://doi.org/10.17188/1201597

Citation Formats

The Materials Project. Materials Data on S4(BrN)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201597.
The Materials Project. Materials Data on S4(BrN)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201597
The Materials Project. 2020. "Materials Data on S4(BrN)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201597. https://www.osti.gov/servlets/purl/1201597. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1201597,
title = {Materials Data on S4(BrN)3 by Materials Project},
author = {The Materials Project},
abstractNote = {N3S4Br(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four N3S4Br clusters. In each N3S4Br cluster, there are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.33- and one Br3+ atom. The S–Br bond length is 3.08 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33- atoms. Br3+ is bonded in a 1-coordinate geometry to two S2- atoms.},
doi = {10.17188/1201597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}