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Title: Materials Data on BaYbFe4O7 by Materials Project

Abstract

BaYbFe4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe+2.50+ site, 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the third 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 fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1104197
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaYbFe4O7; Ba-Fe-O-Yb
OSTI Identifier:
1681525
DOI:
https://doi.org/10.17188/1681525

Citation Formats

The Materials Project. Materials Data on BaYbFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681525.
The Materials Project. Materials Data on BaYbFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1681525
The Materials Project. 2020. "Materials Data on BaYbFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1681525. https://www.osti.gov/servlets/purl/1681525. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681525,
title = {Materials Data on BaYbFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYbFe4O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe+2.50+ site, 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two Fe+2.50+ atoms. In the third 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 fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.50+ atoms.},
doi = {10.17188/1681525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}