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Title: Materials Data on Ba(FeBr4)2 by Materials Project

Abstract

Ba(FeBr4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.35–3.67 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.35 Å) and one longer (2.40 Å) Fe–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometrymore » to one Ba2+ and one Fe3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-568396
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; Ba(FeBr4)2; Ba-Br-Fe
OSTI Identifier:
1274406
DOI:
10.17188/1274406

Citation Formats

The Materials Project. Materials Data on Ba(FeBr4)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1274406.
The Materials Project. Materials Data on Ba(FeBr4)2 by Materials Project. United States. doi:10.17188/1274406.
The Materials Project. 2014. "Materials Data on Ba(FeBr4)2 by Materials Project". United States. doi:10.17188/1274406. https://www.osti.gov/servlets/purl/1274406. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1274406,
title = {Materials Data on Ba(FeBr4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(FeBr4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.35–3.67 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.35 Å) and one longer (2.40 Å) Fe–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Fe3+ atom.},
doi = {10.17188/1274406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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