DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaYFe4O7 by Materials Project

Abstract

YBaFe4O7.0 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.17 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Y–O bond lengths are 2.30 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

Publication Date:
Other Number(s):
mp-1105068
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; BaYFe4O7; Ba-Fe-O-Y
OSTI Identifier:
1684287
DOI:
https://doi.org/10.17188/1684287

Citation Formats

The Materials Project. Materials Data on BaYFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684287.
The Materials Project. Materials Data on BaYFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1684287
The Materials Project. 2020. "Materials Data on BaYFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1684287. https://www.osti.gov/servlets/purl/1684287. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684287,
title = {Materials Data on BaYFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {YBaFe4O7.0 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.17 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Y–O bond lengths are 2.30 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.},
doi = {10.17188/1684287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}