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

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

doi:10.1021/acs.chemmater.1c01979

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

Journal Article · 21 December 2021 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.1c01979 · OSTI ID:1843719

^[1];

^[2]; Mandal, Pranab ^[3];

^[4]; Niu, Hongjun ^[2]; Nishibori, Eiji ^[5]; Takata, Masaki ^[6];

^[2];

^[2]

Univ. of Liverpool (United Kingdom); RIKEN SPring-8 Center, Hyogo (Japan); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Liverpool (United Kingdom)
Univ. of Liverpool (United Kingdom); SRM Univ-AP, Mangalagiri, Andhra Pradesh (India)
Univ. of Liverpool (United Kingdom); RWTH Aachen Univ. (Germany)
RIKEN SPring-8 Center, Hyogo (Japan); Univ. of Tsukuba, Ibaraki (Japan)
RIKEN SPring-8 Center, Hyogo (Japan); Univ. of Tsukuba, Ibaraki (Japan); Tohuku Univ., Sendai, Miyagi (Japan). International Center of Synchrotron Radiation Innovation Smart (SRIS)

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 (Zr_{1 – x}Ti_x)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 (Ti_3/8Fe_2/8Mg_3/8)O_{3 – x}CaTiO₃, 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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: European Research Council; European Union SOPRANO Project; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1843719

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 1 Vol. 34; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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