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Structural Deformations During Cycling of the Conversion Cathode Nanocomposite Based on FeF3

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Abstract

The data on the dynamics of structural changes in the composite cathode material based on iron(III) fluoride studied by the operando synchrotron X-ray spectroscopy and diffraction combined with the density functional theory (DFT) are reported. Based on the FeF3 structure determined by X-ray crystallography the crystal structure of LixFeF3 for 0 < x < 0.5 is modeled by the geometry optimization. The crystal structure models for 0.5 < x < 1 are predicted using the evolutionary algorithms. The Fe K-edge X-ray absorption spectra are calculated for these models and compared with the experimental data.

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Authors and Affiliations

  1. Smart Materials Research Institute, Southern Federal University, Rostov-on-Don, Russia

    V. V. Shapovalov, A. A. Guda, I. A. Pankin & A. V. Soldatov

  2. Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe, Germany

    A. Pohl

Authors
  1. V. V. Shapovalov
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  2. A. A. Guda
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  3. I. A. Pankin
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  4. A. Pohl
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  5. A. V. Soldatov
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Correspondence to V. V. Shapovalov.

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Original Russian Text © 2018 V. V. Shapovalov, A. A. Guda, I. A. Pankin, A. Pohl, A. V. Soldatov.

Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 7, pp. 1778–1784, September-October, 2018.

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Shapovalov, V.V., Guda, A.A., Pankin, I.A. et al. Structural Deformations During Cycling of the Conversion Cathode Nanocomposite Based on FeF3. J Struct Chem 59, 1719–1725 (2018). https://doi.org/10.1134/S0022476618070272

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  • DOI: https://doi.org/10.1134/S0022476618070272

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