Name: cathode_materials_for_rechargeable_Ca_batteries_CM2021 Extended ID: cathode_materials_for_rechargeable_Ca_batteries_CM2021__Dompablo-Casals__DS_s00e64z80ujy_0 Description: Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional). Authors: M. Elena Arroyo-de Dompablo Jose Luis Casals DOI: 10.60732/49ecd7c5 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ca (9.62%) Co (0.69%) Fe (2.54%) Mn (0.98%) N (0.62%) Ni (0.47%) O (61.55%) P (10.68%) S (1.46%) Si (3.56%) V (7.83%) Methods: DFT-PBE Software: VASP Number of Configurations: 10,839 Number of Atoms: 1,034,708 Publication Link: http://doi.org/10.1038/s41598-019-46002-4 Data Source Link: https://doi.org/10.24435/materialscloud:3n-e8