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Title: Materials Data on BaErFe4O7 by Materials Project

Abstract

BaErFe4O7 crystallizes in the cubic F-43m 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, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent ErO6 octahedra. All Ba–O bond lengths are 3.24 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Er–O bond lengths are 2.25 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.98 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

Publication Date:
Other Number(s):
mp-1214416
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; BaErFe4O7; Ba-Er-Fe-O
OSTI Identifier:
1707515
DOI:
https://doi.org/10.17188/1707515

Citation Formats

The Materials Project. Materials Data on BaErFe4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707515.
The Materials Project. Materials Data on BaErFe4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1707515
The Materials Project. 2020. "Materials Data on BaErFe4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1707515. https://www.osti.gov/servlets/purl/1707515. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707515,
title = {Materials Data on BaErFe4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaErFe4O7 crystallizes in the cubic F-43m 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, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent ErO6 octahedra. All Ba–O bond lengths are 3.24 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Er–O bond lengths are 2.25 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ErO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (1.98 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.},
doi = {10.17188/1707515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}