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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 University"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Windmüller, Anna"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"IET-1 Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-2829-3362"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Eichel, 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GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"a.domgans@fz-juelich.de"}},{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Windmüller, Anna"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"IET-1 Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"a.windmueller@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"In this study, the layered oxide P2-Na<sub>0.66</sub>Fe<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub> , 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. \r\nOne approach to stabilise the structure is the anionic substitution of oxygen. In this study, P2-Na<sub>0.66</sub>Fe<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub> 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<sub>0.66</sub>Fe<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub>. \r\nThis 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. \r\nNeither 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.  \r\n<br>\r\n\r\nThis 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<sub>0.66</sub>Fe<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub>. \r\nThe dataset is organized into the following folders:\r\n<br>\r\n PXRD: X-ray diffraction (XRD) experiments were performed using an Empyrean   diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder PXRD\r\n\t<br>\r\n\tQPA: 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\r\n<br>\r\n\tRaman measurements: Raman spectra were recorded using a WITec Alpha 300R Raman microscope (Ulm, Germany). Data are stored in the folder Raman spectroscopy.\r\n<br>\r\n\tRBS: Measurements were conducted using a 1461 keV proton beam. Data are stored in the folder RBS.\r\n<br>\r\n\tDFT calculations: Calculations were performed using the Vienna Ab initio Simulation Package (VASP). Data are stored in the folder DFT.\r\n\t<br>\r\n\tElectrochemical experiments: Cyclovoltammetry and galvanostatic charge/discharge experiments were conducted. Data are stored in the folder Electrochemistry.\r\n<br>\r\n 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\r\n<br>\r\n\r\nFor each dataset, detailed experimental procedures and relevant information are provided in the respective folder's ReadMe file."},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2025-04-04"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry"]},{"typeName":"contributor","multiple":true,"typeClass":"compound","value":[{"contributorType":{"typeName":"contributorType","multiple":false,"typeClass":"controlledVocabulary","value":"Data Collector"},"contributorName":{"typeName":"contributorName","multiple":false,"typeClass":"primitive","value":"Domgans, Anna"}},{"contributorType":{"typeName":"contributorType","multiple":false,"typeClass":"controlledVocabulary","value":"Data Collector"},"contributorName":{"typeName":"contributorName","multiple":false,"typeClass":"primitive","value":"Speer, 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