Journal of Structural Chemistry

, Volume 59, Issue 7, pp 1719–1725 | Cite as

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

  • V. V. ShapovalovEmail author
  • A. A. Guda
  • I. A. Pankin
  • A. Pohl
  • A. V. Soldatov


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.


iron fluorides lithium-ion batteries cathode materials XRD XANES DFT evolutionary algorithm 


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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • V. V. Shapovalov
    • 1
    Email author
  • A. A. Guda
    • 1
  • I. A. Pankin
    • 1
  • A. Pohl
    • 2
  • A. V. Soldatov
    • 1
  1. 1.Smart Materials Research InstituteSouthern Federal UniversityRostov-on-DonRussia
  2. 2.Institute of NanotechnologyKarlsruhe Institute of TechnologyKarlsruheGermany

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