Prussian Blue Analogues as Positive Electrodes for Mg batteries: Insights into Mg2+ Intercalation

Rafael Trocoli, Raphaelle Houdeville, Carlos Frontera, Smobin Vincent, Juan Maria Garcia Lastra, Rosa Palacin*

*Corresponding author for this work

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Potassium manganese hexacianoferrate has been prepared by co-precipitation from manganese (II) chloride and potassium citrate, with chemical analysis yielding the formula K1.72Mn[Fe(CN)6]0.920.08·1.1H2O (KMnHCF). Its X-ray diffraction pattern is consistent with a monoclinic structure (space group P 21/n, no. 14) with cell parameters a= 10.1202(6)Å, b= 7.2890(5)Å, c= 7.0193(4)Å, and β= 89.90(1)°. Its redox behavior has been studied in magnesium containing electrolytes. Both K+ ions deintercalated from the structure upon oxidation and contamination with Na+ ions coming from the separator were found to interfere in the electrochemical response. In the absence of alkaline ions, pre-oxidized manganese hexacianoferrate showed reversible magnesium intercalation, and the process has been studied by operando synchrotron X-ray diffraction. The location of Mg2+ ions in the crystal structure was not possible with the available experimental data. Still, density functional theory simulations indicated that the most favorable position for Mg2+ intercalation is at 32f sites ((considering a pseudo cubic F m-3m phase), which are located between 8c and Mn sites.
Original languageEnglish
Article numbere202301224
Issue number5
Number of pages8
Publication statusPublished - 2024


  • Magnesium batteries
  • Prussian blue analogues
  • Operando XRD
  • Density functional theory


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