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Title: Materials Data on Ba(FeO2)2 by Materials Project

Abstract

BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-19285
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; Ba(FeO2)2; Ba-Fe-O
OSTI Identifier:
1194176
DOI:
https://doi.org/10.17188/1194176

Citation Formats

The Materials Project. Materials Data on Ba(FeO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194176.
The Materials Project. Materials Data on Ba(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194176
The Materials Project. 2020. "Materials Data on Ba(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194176. https://www.osti.gov/servlets/purl/1194176. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1194176,
title = {Materials Data on Ba(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1194176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}