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Influence of γ Radiation on the Crystal Structure of BiFeO3

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Abstract—Perfect single crystals of BiFeO3 have been grown by the solution-melt method. Chemical analysis has confirmed their cationic and anionic stoichiometry. Precision X-ray diffraction analysis has provided more accurate structural data for BiFeO3 before and after γ-irradiation with a dose of 1.0 × 106 rad. It has been established that the indicated structural characteristics of the BiFeO3 crystal are in satisfactory agreement with the available literature data, although in our case a significant increase in their accuracy is observed (the R values (F > 2σ(F)) range from 0.017 to 0.023). For the first time, difference maps of the residual electron density have been constructed and possible positions of lone pairs of electrons for Bi3+ cations have been determined, which is important for establishing the structural conditionality of the ferroelectric properties in BiFeO3. The effect of lone electron pairs on the specific features of the structural framework has been studied. The characteristic features of cationic polyhedra in the structure have been analyzed, including the calculation of their distortions and the valence state of cations. It has been shown that the structure of BiFeO3 is resistant to irradiation with a given dose.

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ACKNOWLEDGMENTS

X-ray diffraction studies and theoretical calculations were performed using equipment of Institute of Organoelement Compounds, RAS, and supported by the Ministry of Science and Higher Education of the Russian Federation.

Funding

The study was supported by the Russian Foundation for Basic Research (project no. 20-03-00337).

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Authors and Affiliations

  1. Moscow State University, 119991, Moscow, Russia

    S. A. Ivanov

  2. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119334, Moscow, Russia

    A. I. Stash & A. A. Korlyukov

  3. MIREA—Russian Technological University, 119454, Moscow, Russia

    A. A. Bush

  4. Karpov Research Institute of Physical Chemistry, 249037, Obninsk, Kaluga oblast, Russia

    V. M. Boyko & V. S. Ermakov

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  1. S. A. Ivanov
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  2. A. I. Stash
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Correspondence to A. I. Stash.

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Translated by G. Kirakosyan

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Ivanov, S.A., Stash, A.I., Bush, A.A. et al. Influence of γ Radiation on the Crystal Structure of BiFeO3. Russ. J. Inorg. Chem. 67, 588–597 (2022). https://doi.org/10.1134/S0036023622050096

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