Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling""doi:10.26165/JUELICH-DATA/C6G1FFJülich DATA2025-12-101Domgans, Anna; Tranc, Ngoc Thanh Thuy; Speer, Sebastian; Kayani, Asghar N; Zantis, Frederik; Braun, Tobias; Schaps, Kristian; Tsai, Chih-Long; Tempel, Hermann; Lin, Shih-kang; Windmüller, Anna; Eichel, Rüdiger-A., 2025, "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/C6G1FF, Jülich DATA, V1Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling""doi:10.26165/JUELICH-DATA/C6G1FFDomgans, AnnaTranc, Ngoc Thanh ThuySpeer, SebastianKayani, Asghar NZantis, FrederikBraun, TobiasSchaps, KristianTsai, Chih-LongTempel, HermannLin, Shih-kangWindmüller, AnnaEichel, Rüdiger-A.Domgans, AnnaSpeer, SebastianTran, Ngoc Thanh ThuyKayani, Asghar NZantis, FrederikBraun, TobiasSchaps, KristianTsai, Chih-LongTempel, HermannLin, Shih-kangWindmüller, AnnaEichel, Rüdiger-A.VASPDiffrac.Topas (Bruker)High Performance Solid-State Batteries (HIPSTER)Jülich DATADomgans, AnnaWindmüller, AnnaDomgans, Anna2025-04-04ChemistryIn 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). 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NFMOtext/plain6_NFMOandNFMF0.02_0.05Crate_1.5-4V_halfcell_DischargeCapacityRetentionvsCycleNumber.txtGalvanostatic data, capacity retention vs cycle number, from NFMF0.02 and NFMOtext/plainDFT_results.txtResults of DFT calculationstext/plainNFMBr0.02_5-80deg.xy Powder X-ray diffractogram of NFMBr0.02application/octet-streamNFMBr0.2_5-80deg.xy Powder X-ray diffractogram of NFMBr0.2application/octet-streamNFMCl0.02_5-80deg.xy Powder X-ray diffractogram of NFMCl0.02application/octet-streamNFMCl0.2_5-80deg.xy Powder X-ray diffractogram of NFMCl0.2application/octet-streamNFMF0.02_5-80deg.xy Powder X-ray diffractogram of NFMF0.02application/octet-streamNFMF0.05_5-80deg.xy Powder X-ray diffractogram of NFMF0.05application/octet-streamNFMF0.1_5-80deg.xy Powder X-ray diffractogram of NFMF0.1application/octet-streamNFMF0.2_5-80deg.xy Powder X-ray diffractogram of NFMF0.2application/octet-streamRBS_NFMF0.05.xyResults Rutherford Backscattering Spectrometry (RBS) of NFMF0.05application/octet-streamRBS_NFMF0.1.xyResults Rutherford Backscattering Spectrometry (RBS) of NFMF0.1application/octet-streamREADME.txttext/plainREADME.txtDescription of Raman spectroscopy experimentstext/plainREADME.txtDescription of the QPA of PXRDtext/plainREADME.txtDescription of the PXRD experimentstext/plainREADME.txtDescription of Rutherford Backscattering Spectrometry experimentstext/plainREADME.txtDescription of all folders in the data settext/plainREADME.txtDescription of the electrochemical experimentstext/plainREADME.txtDescription of entire data settext/plainRietveld_NFMBr0.02_fit.txtParameter Rietveld refinement of NFMBr0.02text/plainRietveld_NFMBr0.02_plot.txtResults of Rietveld refinement of NFMBr0.02text/plainRietveld_NFMBr0.2_fit.txtParameter Rietveld refinement of NFMBr0.2text/plainRietveld_NFMBr0.2_plot.txtResults of Rietveld refinement of NFMBr0.2text/plainRietveld_NFMCl0.02_fit.txtParameter Rietveld refinement of NFMCl0.02text/plainRietveld_NFMCl0.02_plot.txtResults of Rietveld refinement of NFMCl0.02text/plainRietveld_NFMCl0.2_fit.txtParameter Rietveld refinement of NFMCl0.2text/plainRietveld_NFMCl0.2_plot.txtResults of Rietveld refinement of NFMCl0.2text/plainRIetveld_NFMF0.02_fit.txtParameter Rietveld refinement of NFMF0.02text/plainRIetveld_NFMF0.02_plot.txtResults of Rietveld refinement of NFMF0.02text/plainRietveld_NFMF0.05_fit.txtParameter Rietveld refinement of NFMF0.05text/plainRietveld_NFMF0.05_plot.txtResults of Rietveld refinement of NFMF0.05text/plainRietveld_NFMF0.1_fit.txtParameter Rietveld refinement of NFM0.1text/plainRietveld_NFMF0.1_plot.txtResults of Rietveld refinement of NFMF0.1text/plainRietveld_NFMF0.2_fit.txtParameter Rietveld refinement of NFMF0.2text/plainRietveld_NFMF0.2_plot.txtResults of Rietveld refinement of NFMF0.2text/plainRietveld_NFMO_fit.txtParameter Rietveld refinement of NFMOtext/plainRietveld_NFMO_plot.txtResults of Rietveld refinement of 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