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Title: Materials Data on FeS4Br4N5 by Materials Project

Abstract

FeNBr4(NS)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four FeNBr4 clusters. In each FeNBr4 cluster, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.71 Å. N+1.80+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.79 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N+1.80+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom.

Publication Date:
Other Number(s):
mp-1181369
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; FeS4Br4N5; Br-Fe-N-S
OSTI Identifier:
1662394
DOI:
https://doi.org/10.17188/1662394

Citation Formats

The Materials Project. Materials Data on FeS4Br4N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662394.
The Materials Project. Materials Data on FeS4Br4N5 by Materials Project. United States. doi:https://doi.org/10.17188/1662394
The Materials Project. 2020. "Materials Data on FeS4Br4N5 by Materials Project". United States. doi:https://doi.org/10.17188/1662394. https://www.osti.gov/servlets/purl/1662394. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662394,
title = {Materials Data on FeS4Br4N5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeNBr4(NS)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four FeNBr4 clusters. In each FeNBr4 cluster, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.71 Å. N+1.80+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.79 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N+1.80+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom.},
doi = {10.17188/1662394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}