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Title: Materials Data on BaFeO3 by Materials Project

Abstract

BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalentmore » O atoms. All Fe–O bond lengths are 1.64 Å. In the third Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.84 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (1.85 Å) and three longer (2.28 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ba and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to four Ba and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba and one Fe atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705845
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; BaFeO3; Ba-Fe-O
OSTI Identifier:
1286079
DOI:
10.17188/1286079

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaFeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286079.
Persson, Kristin, & Project, Materials. Materials Data on BaFeO3 by Materials Project. United States. doi:10.17188/1286079.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaFeO3 by Materials Project". United States. doi:10.17188/1286079. https://www.osti.gov/servlets/purl/1286079. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1286079,
title = {Materials Data on BaFeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.64 Å. In the third Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.84 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (1.85 Å) and three longer (2.28 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ba and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to four Ba and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba and one Fe atom.},
doi = {10.17188/1286079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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