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Title: Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides

Abstract

Combined Rietveld refinements of x-ray and neutron powder diffraction data were used to understand the subtle structure distortions in 3-layer Aurivillius oxides that yield off-centering displacements in ferroelectric and multiferroic compositions. Ferroelectric phases including Bi{sub 2}A{sub 2}Ti{sub 3}O{sub 12} (A=La, Pr, Nd, La/Pr, La/Nd, Pr/Nd), Bi{sub 2}A{sub 2}TiNb{sub 2}O{sub 12} (A=Ca/Sr, Sr, and Sr/Ba) and Bi{sub 2}A{sub 2}TiTa{sub 2}O{sub 12} (A=Ca/Sr, and Sr/Ba) were studied to separate the effects of cation size and charge on the structure distortions and properties. A new approach to describing the local coordination around the Ti, Nb, and/or Ta ions is presented, where the oxygen octahedra are characterized as containing kinks in three dimensions. The kink angles follow trends with the A-site ionic radius and the ferroelectric polarization. The driving force for extensive cation site mixing between the Bi and A-site cations has been clearly established, with site mixing required to maintain interlayer bonding. - Graphical abstract: Distortion of the oxygen octahedra from planar geometries can be controlled via choice of the perovskite A-site cation, and the kink angle correlates with cation off-centering and ferroelectric polarization. Highlights: Black-Right-Pointing-Pointer A-site cations define the tilt and distortion of the octahedral. Black-Right-Pointing-Pointer Distortions of oxygen octahedra, ignoring themore » central cation, link to ferroelectric polarization. Black-Right-Pointing-Pointer Bi ion occupancy in the perovskite causes distortion of the oxygen sublattice. Black-Right-Pointing-Pointer We predict multiferroic behavior from off-centering caused by the Bi ion lone pair.« less

Authors:
;  [1];  [2];  [3]
  1. Kazuo Inamori School of Engineering, Alfred University, Alfred, NY 14802 (United States)
  2. Neutron Scattering Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  3. Manuel Lujan Jr. Neutron Scattering Center, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
Publication Date:
OSTI Identifier:
22131216
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 197; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BISMUTH IONS; CATIONS; FERROELECTRIC MATERIALS; LAYERS; NEUTRON DIFFRACTION; OXIDES; OXYGEN; PEROVSKITE; POLARIZATION; TANTALUM IONS; X RADIATION

Citation Formats

Nichols, Eric J., Shi, Jiawanjun, Huq, Ashfia, Vogel, Sven C., and Misture, Scott T., E-mail: misture@alfred.edu. Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides. United States: N. p., 2013. Web. doi:10.1016/J.JSSC.2012.09.025.
Nichols, Eric J., Shi, Jiawanjun, Huq, Ashfia, Vogel, Sven C., & Misture, Scott T., E-mail: misture@alfred.edu. Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides. United States. doi:10.1016/J.JSSC.2012.09.025.
Nichols, Eric J., Shi, Jiawanjun, Huq, Ashfia, Vogel, Sven C., and Misture, Scott T., E-mail: misture@alfred.edu. Tue . "Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides". United States. doi:10.1016/J.JSSC.2012.09.025.
@article{osti_22131216,
title = {Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides},
author = {Nichols, Eric J. and Shi, Jiawanjun and Huq, Ashfia and Vogel, Sven C. and Misture, Scott T., E-mail: misture@alfred.edu},
abstractNote = {Combined Rietveld refinements of x-ray and neutron powder diffraction data were used to understand the subtle structure distortions in 3-layer Aurivillius oxides that yield off-centering displacements in ferroelectric and multiferroic compositions. Ferroelectric phases including Bi{sub 2}A{sub 2}Ti{sub 3}O{sub 12} (A=La, Pr, Nd, La/Pr, La/Nd, Pr/Nd), Bi{sub 2}A{sub 2}TiNb{sub 2}O{sub 12} (A=Ca/Sr, Sr, and Sr/Ba) and Bi{sub 2}A{sub 2}TiTa{sub 2}O{sub 12} (A=Ca/Sr, and Sr/Ba) were studied to separate the effects of cation size and charge on the structure distortions and properties. A new approach to describing the local coordination around the Ti, Nb, and/or Ta ions is presented, where the oxygen octahedra are characterized as containing kinks in three dimensions. The kink angles follow trends with the A-site ionic radius and the ferroelectric polarization. The driving force for extensive cation site mixing between the Bi and A-site cations has been clearly established, with site mixing required to maintain interlayer bonding. - Graphical abstract: Distortion of the oxygen octahedra from planar geometries can be controlled via choice of the perovskite A-site cation, and the kink angle correlates with cation off-centering and ferroelectric polarization. Highlights: Black-Right-Pointing-Pointer A-site cations define the tilt and distortion of the octahedral. Black-Right-Pointing-Pointer Distortions of oxygen octahedra, ignoring the central cation, link to ferroelectric polarization. Black-Right-Pointing-Pointer Bi ion occupancy in the perovskite causes distortion of the oxygen sublattice. Black-Right-Pointing-Pointer We predict multiferroic behavior from off-centering caused by the Bi ion lone pair.},
doi = {10.1016/J.JSSC.2012.09.025},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 197,
place = {United States},
year = {2013},
month = {1}
}