{"dcterms:modified":"2025-12-10","dcterms:creator":"A Dataverse Instance","@type":"ore:ResourceMap","@id":"https://data.fz-juelich.de/api/datasets/export?exporter=OAI_ORE&persistentId=doi:10.26165/JUELICH-DATA/C6G1FF","ore:describes":{"Title":"Replication Data for: \"Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling\"\"","fzj:Institute":"IET-1","fzj:PoF IV topic":"Batteries in Application (POF4-1223)","Author":[{"author:Name":"Domgans, Anna","author:Affiliation":"IET-1 Forschungszentrum Jülich GmbH","Identifier Scheme":"ORCID","Identifier":"0009-0004-9879-2700"},{"author:Name":"Tranc, Ngoc Thanh Thuy","author:Affiliation":"Hierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University"},{"author:Name":"Speer, Sebastian","author:Affiliation":"IET-1 Forschungszentrum Jülich GmbH","Identifier Scheme":"ORCID","Identifier":"0000-00024323-5745"},{"author:Name":"Kayani, Asghar N","author:Affiliation":"Department of Physics, Dir. 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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.","dsDescription:Date":"2025-04-04"},"Subject":"Chemistry","Contributor":[{"contributor:Type":"Data Collector","contributor:Name":"Domgans, Anna"},{"contributor:Type":"Data Collector","contributor:Name":"Speer, Sebastian"},{"contributor:Type":"Data Collector","contributor:Name":"Tran, Ngoc Thanh Thuy"},{"contributor:Type":"Data Collector","contributor:Name":"Kayani, Asghar N"},{"contributor:Type":"Researcher","contributor:Name":"Zantis, Frederik"},{"contributor:Type":"Researcher","contributor:Name":"Braun, Tobias"},{"contributor:Type":"Researcher","contributor:Name":"Schaps, Kristian"},{"contributor:Type":"Supervisor","contributor:Name":"Tsai, Chih-Long"},{"contributor:Type":"Supervisor","contributor:Name":"Tempel, 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