Electrochemical evaluation of calcium ferrite Ca4Fe9O17 as high voltage cathode material for calcium rechargable batteries

This research was conducted under the innovation program H2020 FETOPEN-1-2016-2017 (CARBAT, grant agreement no. 766617). The objective of the CARBAT project is the development of a calcium metal rechargeable battery. Fe-based oxides have shown to be attractive as cathodes, among calcium ferrites, DFT calculations on Ca4FeO17 have predicted a calculated average voltage of 4.16 V, a theoretical specific capacity of 230 mA h g−1 and the lowest energy barrier for Ca migration so far predicted for an existing oxide (0.72 eV). This dataset contains the raw x-ray diffraction data as well as the electrochemical i-v curves collected for pristine and electrochemically oxidized samples of Ca4Fe9O17.