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Title: Materials Data on FeBr4N by Materials Project

Abstract

FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ 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 distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.

Publication Date:
Other Number(s):
mp-1213553
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; FeBr4N; Br-Fe-N
OSTI Identifier:
1677825
DOI:
https://doi.org/10.17188/1677825

Citation Formats

The Materials Project. Materials Data on FeBr4N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677825.
The Materials Project. Materials Data on FeBr4N by Materials Project. United States. doi:https://doi.org/10.17188/1677825
The Materials Project. 2019. "Materials Data on FeBr4N by Materials Project". United States. doi:https://doi.org/10.17188/1677825. https://www.osti.gov/servlets/purl/1677825. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677825,
title = {Materials Data on FeBr4N by Materials Project},
author = {The Materials Project},
abstractNote = {FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ 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 distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.},
doi = {10.17188/1677825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}