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Title: Materials Data on Ba3Fe2BrO5 by Materials Project

Abstract

Ba3Fe2O5Br crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. All Ba–Br bond lengths are 3.71 Å. Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the third O2-more » site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe+2.50+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1147585
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; Ba3Fe2BrO5; Ba-Br-Fe-O
OSTI Identifier:
1722413
DOI:
https://doi.org/10.17188/1722413

Citation Formats

The Materials Project. Materials Data on Ba3Fe2BrO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722413.
The Materials Project. Materials Data on Ba3Fe2BrO5 by Materials Project. United States. doi:https://doi.org/10.17188/1722413
The Materials Project. 2020. "Materials Data on Ba3Fe2BrO5 by Materials Project". United States. doi:https://doi.org/10.17188/1722413. https://www.osti.gov/servlets/purl/1722413. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722413,
title = {Materials Data on Ba3Fe2BrO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Fe2O5Br crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.94–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. All Ba–Br bond lengths are 3.71 Å. Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe+2.50+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.},
doi = {10.17188/1722413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}