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Title: Materials Data on BaYbFe4O7 by Materials Project

Abstract

BaYbFe4O7 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 (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.

Publication Date:
Other Number(s):
mp-1104863
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; BaYbFe4O7; Ba-Fe-O-Yb
OSTI Identifier:
1749015
DOI:
https://doi.org/10.17188/1749015

Citation Formats

The Materials Project. Materials Data on BaYbFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749015.
The Materials Project. Materials Data on BaYbFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1749015
The Materials Project. 2020. "Materials Data on BaYbFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1749015. https://www.osti.gov/servlets/purl/1749015. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749015,
title = {Materials Data on BaYbFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYbFe4O7 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 (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.},
doi = {10.17188/1749015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}