Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling""https://doi.org/10.26165/JUELICH-DATA/C6G1FFDomgans, AnnaTranc, Ngoc Thanh ThuySpeer, SebastianKayani, Asghar NZantis, FrederikBraun, TobiasSchaps, KristianTsai, Chih-LongTempel, HermannLin, Shih-kangWindmüller, AnnaEichel, Rüdiger-A.Jülich DATA2025-12-102025-12-10T08:24:23ZIn this study, the layered oxide P2-Na_0.66Fe_1/3Mn_2/3O₂ , which is used as a cathode material for sodium ion batteries, was investigated. Layered oxides exhibit phase transitions during the charging/discharging process, which lead to a significant decrease in capacity. One approach to stabilise the structure is the anionic substitution of oxygen. In this study, P2-Na_0.66Fe_1/3Mn_2/3O₂ was substituted with various halides F,Cl,Br. The qualitative phase analysis of the PXRD measurements and Raman measurements confirm the successful substitution of 0.02 F in P2-Na_0.66Fe_1/3Mn_2/3O₂. This was also confirmed by electrochemical measurements, which showed an improvement in capacity retention of 15 % after 75 cycles for the F-substituted sample compared to the unsubstituted material. Neither for the halogen Cl nor Br could a successful incorporation into the lattice be confirmed, which is due to the larger radii of Cl/Br compared to O. <br> This dataset contains powder X-ray diffraction (PXRD) and Raman measurements, Rutherford Backscattering Spectrometry (RBS), density functional theory (DFT) calculations and electrochemical measurements to investigate halide substitution in P2-Na_0.66Fe_1/3Mn_2/3O₂. The dataset is organized into the following folders: <br> PXRD: X-ray diffraction (XRD) experiments were performed using an Empyrean diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder PXRD <br> QPA: Qualitative phase analysis (QPA) on the PXRD diffractogramms were conducted using the software package Diffrac.Topas version 7 (Bruker). Data are stored in the folder QPA <br> Raman measurements: Raman spectra were recorded using a WITec Alpha 300R Raman microscope (Ulm, Germany). Data are stored in the folder Raman spectroscopy. <br> RBS: Measurements were conducted using a 1461 keV proton beam. Data are stored in the folder RBS. <br> DFT calculations: Calculations were performed using the Vienna Ab initio Simulation Package (VASP). Data are stored in the folder DFT. <br> Electrochemical experiments: Cyclovoltammetry and galvanostatic charge/discharge experiments were conducted. Data are stored in the folder Electrochemistry. <br> In situ XRD: X-ray diffraction (XRD) experiments were performed using an Empyrean diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder in situ XRD <br> For each dataset, detailed experimental procedures and relevant information are provided in the respective folder's ReadMe file.ChemistryDomgans, AnnaDomgans, AnnaSpeer, SebastianTran, Ngoc Thanh ThuyKayani, Asghar NZantis, FrederikBraun, TobiasSchaps, KristianTsai, Chih-LongTempel, HermannLin, Shih-kangWindmüller, AnnaEichel, Rüdiger-A.2025-04-04CCBY