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Title: Materials Data on Ba2FeReO6 by Materials Project

Abstract

Ba2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one Fe3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31756
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; Ba2FeReO6; Ba-Fe-O-Re
OSTI Identifier:
1183485
DOI:
10.17188/1183485

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2FeReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183485.
Persson, Kristin, & Project, Materials. Materials Data on Ba2FeReO6 by Materials Project. United States. doi:10.17188/1183485.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2FeReO6 by Materials Project". United States. doi:10.17188/1183485. https://www.osti.gov/servlets/purl/1183485. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1183485,
title = {Materials Data on Ba2FeReO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one Fe3+ atom.},
doi = {10.17188/1183485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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