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- Title
Superstructure reflections in 40% Sn(II)-substituted BaZr<sub>0.5</sub>Ti<sub>0.5</sub>O<sub>3</sub> perovskite modeled with a Bayesian method for crystallographic refinement.
- Authors
Broughton, Rachel; O'Donnell, Shaun; Gabilondo, Eric; Newell, Ryan; Maggard, Paul A.; Jones, Jacob L.
- Abstract
Tin(II) perovskite oxides are promising for lead-free ferroelectric applications because Sn(II) is isoelectronic to Pb(II) and is predicted to amplify displacements and polarization. Though typically difficult to synthesize, a metastable perovskite structure of barium zirconate titanate with Sn(II) substituted for Ba was recently reported. In the present work, a detailed structural analysis is performed on 40% Sn(II)-substituted BaZr0.5Ti0.5O3 with high-resolution synchrotron X-ray diffraction. The main diffraction peaks of the cubic perovskite persist with the incorporation of tin into the structure. Additionally, superstructure reflections are observed in the low 2θ region of the diffraction pattern at d-spacings that are multiples of the main perovskite peaks. The origin of these superstructure peaks is attributed to atomic displacements of the Sn and Zr/Ti cations. A Bayesian inference method is applied to conduct a refinement of the atomic displacements in a supercell with no symmetry constraints (i.e., P1 symmetry setting) using the superstructure diffraction reflections. In the absence of a known structure and symmetry, the Bayesian method allows for simultaneous refinement of all atomic positions without convergence to unrealistic local minima, resulting in the most probable configurations of atoms. Through the refined solution, it is found that displacements of the cations result in symmetry-breaking distortions from the parent cubic perovskite structure that can be modeled using a P1 supercell with the potential for ferroelectric polarization.
- Subjects
BARIUM; TIN; ATOMIC displacements; BARIUM zirconate; BARIUM titanate; DIFFRACTION patterns; PEROVSKITE; OXIDE minerals
- Publication
Journal of Materials Science, 2024, Vol 59, Issue 25, p11288
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-024-09878-w