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Title: Materials Data on FeBiO3 by Materials Project

Abstract

BiFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Bi3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645159
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; FeBiO3; Bi-Fe-O
OSTI Identifier:
1280505
DOI:
10.17188/1280505

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280505.
Persson, Kristin, & Project, Materials. Materials Data on FeBiO3 by Materials Project. United States. doi:10.17188/1280505.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeBiO3 by Materials Project". United States. doi:10.17188/1280505. https://www.osti.gov/servlets/purl/1280505. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280505,
title = {Materials Data on FeBiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Bi3+ atoms.},
doi = {10.17188/1280505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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