Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique

Alicia María Manjón-Sanz; T. Wesley Surta; Pranab Mandal; Alex J. Corkett; Hongjun Niu; Eiji Nishibori; Masaki Takata; John Bleddyn Claridge; Matthew J. Rosseinsky

doi:10.1021/acs.chemmater.1c01979

Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique

Alicia María Manjón-Sanz, T. Wesley Surta, Pranab Mandal, Alex J. Corkett, Hongjun Niu, Eiji Nishibori, Masaki Takata, John Bleddyn Claridge, Matthew J. Rosseinsky

Powder Diffraction

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Abstract

Ambient pressure stable perovskite oxides with all Bi3+ on the A-site are rare, with only four examples known. Due to the lone pair on Bi3+, these materials are seen as the best alternative to Pb-based piezoelectrics, which are used widely in society. The industry standard piezoelectric, Pb (Zr1 - xTix)O3, relies on the [001] polarization of PbTiO3, but there are currently no ambient pressure stable Bi-based perovskites with this polarization vector, preventing the creation of an analogous system. We present the full structural analysis of the orthorhombic phase of (1 - x)Bi (Ti3/8Fe2/8Mg3/8)O3 - xCaTiO3, which crystallizes in Pna21 symmetry with [001] polarization. This symmetry is rare and has only been reported twice for perovskites at ambient conditions. Analysis of maximum entropy method (MEM) models using synchrotron radiation powder X-ray diffraction reveals a disordered A-site configuration, and the MEM/Rietveld technique generates a structural model of this extreme disorder. Combined Rietveld analysis of X-ray and neutron diffraction data yields an accurate description of the local A-site configuration, which we use to understand our dielectric, ferroelectric, and piezoelectric measurements. These results give insight into how to stabilize this unique symmetry and inspire new design principles for Bi-based piezoelectrics.

Original language	English
Pages (from-to)	29-42
Number of pages	14
Journal	Chemistry of Materials
Volume	34
Issue number	1
DOIs	https://doi.org/10.1021/acs.chemmater.1c01979
State	Published - Jan 11 2022

Funding

The authors thank the European Research Council (ERC grant agreement 227987 RLUCIM), the European Union (SOPRANO project grant PITN-GA-2008-214040), and the Engineering and Physical Sciences Research Council (EP/H000925 and EP/R011753) for support. A.M.S. E.N., and M.T. thank RIKEN International Program Associate (IPA) for support and Dr. Kato for experimental help at SPring-8 BL44B2. The synchrotron radiation experiments were performed at BL44B2 in SPring-8 with the approval of RIKEN. The authors wish to express their gratitude to Dr. Aziz Daound-Aladine at ISIS for the neutron diffraction beamtime at HRPD. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract DE-AC05-00OR22725. The authors thank the European Research Council (ERC grant agreement 227987 RLUCIM), the European Union (SOPRANO project grant PITN-GA-2008-214040), and the Engineering and Physical Sciences Research Council (EP/H000925 and EP/R011753) for support. A.M.S., E.N., and M.T. thank RIKEN International Program Associate (IPA) for support and Dr. Kato for experimental help at SPring-8 BL44B2. The synchrotron radiation experiments were performed at BL44B2 in SPring-8 with the approval of RIKEN. The authors wish to express their gratitude to Dr. Aziz Daound-Aladine at ISIS for the neutron diffraction beamtime at HRPD. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract DE-AC05-00OR22725. This manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). Acknowledgments

Funders	Funder number
ISIS
U.S. Department of Energy
Office of Science
Basic Energy Sciences	DE-AC05-00OR22725
Seventh Framework Programme	227987
Engineering and Physical Sciences Research Council	EP/R011753, EP/H000925
European Commission	PITN-GA-2008-214040
European Research Council
RIKEN

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title = "Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique",

abstract = "Ambient pressure stable perovskite oxides with all Bi3+ on the A-site are rare, with only four examples known. Due to the lone pair on Bi3+, these materials are seen as the best alternative to Pb-based piezoelectrics, which are used widely in society. The industry standard piezoelectric, Pb (Zr1 - xTix)O3, relies on the [001] polarization of PbTiO3, but there are currently no ambient pressure stable Bi-based perovskites with this polarization vector, preventing the creation of an analogous system. We present the full structural analysis of the orthorhombic phase of (1 - x)Bi (Ti3/8Fe2/8Mg3/8)O3 - xCaTiO3, which crystallizes in Pna21 symmetry with [001] polarization. This symmetry is rare and has only been reported twice for perovskites at ambient conditions. Analysis of maximum entropy method (MEM) models using synchrotron radiation powder X-ray diffraction reveals a disordered A-site configuration, and the MEM/Rietveld technique generates a structural model of this extreme disorder. Combined Rietveld analysis of X-ray and neutron diffraction data yields an accurate description of the local A-site configuration, which we use to understand our dielectric, ferroelectric, and piezoelectric measurements. These results give insight into how to stabilize this unique symmetry and inspire new design principles for Bi-based piezoelectrics.",

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AU - Surta, T. Wesley

AU - Mandal, Pranab

AU - Corkett, Alex J.

AU - Niu, Hongjun

AU - Nishibori, Eiji

AU - Takata, Masaki

AU - Claridge, John Bleddyn

AU - Rosseinsky, Matthew J.

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Complex Structural Disorder in a Polar Orthorhombic Perovskite Observed through the Maximum Entropy Method/Rietveld Technique

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