10.26165/JUELICH-DATA/C6G1FFDomgans, AnnaAnnaDomgans0009-0004-9879-2700IET-1 Forschungszentrum Jülich GmbHTranc, Ngoc Thanh ThuyNgoc Thanh ThuyTrancHierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung UniversitySpeer, SebastianSebastianSpeer0000-00024323-5745IET-1 Forschungszentrum Jülich GmbHKayani, Asghar NAsghar NKayaniDepartment of Physics, Dir. Particle accelerator lab, Western Michigan UniversityZantis, FrederikFrederikZantis0009-0003-6020-9009IET-1 Forschungszentrum Jülich GmbHBraun, TobiasTobiasBraun0009-0005-5538-646XIET-1 Forschungszentrum Jülich GmbHSchaps, KristianKristianSchapsIET-1 Forschungszentrum Jülich GmbHTsai, Chih-LongChih-LongTsai0000-0001-8103-3514IET-1 Forschungszentrum Jülich GmbHTempel, HermannHermannTempel0000-0002-9794-6403IET-1 Forschungszentrum Jülich GmbHLin, Shih-kangHierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University;Department of Materials Science and Engineering, National Cheng Kung University;Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University;Core Facility Center, National Cheng Kung UniversityWindmüller, AnnaAnnaWindmüller0000-0003-2829-3362IET-1 Forschungszentrum Jülich GmbHEichel, Rüdiger-A.Rüdiger-A.Eichel0000-0002-0013-6325IET-1 Forschungszentrum Jülich GmbH, IPC RWTH Aachen UniversityJülich DATA2025ChemistryDomgans, AnnaAnnaDomgansIET-1 Forschungszentrum Jülich GmbHWindmüller, AnnaAnnaWindmüllerIET-1 Forschungszentrum Jülich GmbHDomgans, AnnaAnnaDomgansSpeer, SebastianSebastianSpeerTran, Ngoc Thanh ThuyNgoc Thanh ThuyTranKayani, Asghar NAsghar NKayaniZantis, FrederikFrederikZantisBraun, TobiasTobiasBraunSchaps, KristianKristianSchapsTsai, Chih-LongTempel, HermannHermannTempelLin, Shih-kangWindmüller, AnnaAnnaWindmüllerEichel, Rüdiger-A.2025-04-042025-12-101142501142461142841142721142751142451142741142871142321142591142491142591143141142411142781142771142111142391142821142371142801142481142681142451142581142241142941142921142521142611142421142681142451142211142761142771142591142311142121142571142761142781142671142511143131142631142521142191142491142381142428740719028114591142441142701142571142401142811142631142811142631142511142661142241142391142281142581142261142061142601142721142731142791142481142181142521142731142531142221142401142521142421142601142771142481142481142581143051142791142501142301142581142161142911142701142321142191142781142821142961142591142511142821142888713322756114568770521789217892178911456875408765587336213211145787192214112141111458887922073620736114579095421762217621145859636348517917953801794371609781586841587511766241762971765221767462210521160102310811493928801260919577916683413508111454324868817430189133594301584757429194563442898211156429175132084295245538430804178203application/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/plaintext/plainchemical/x-cifapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plainchemical/x-ciftext/plaintext/plaintext/plaintext/plainapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainapplication/octet-stream1.0In 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.VASP, 5.4.1Diffrac.Topas (Bruker), 7Ministerium für Kultur und Wissenschaft des Landes Nordrhein-Westfalen” from Bundesministerium für Bildung und ForschungHigh Performance Solid-State Batteries (HIPSTER)