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Materials Data on Ba3Fe2BrO5 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1722413· OSTI ID:1722413
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.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1722413
Report Number(s):
mp-1147585
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ba-Br-Fe-O
Ba3Fe2BrO5
crystal structure