In this study, the layered oxide P2-Na _0.66Fe _1/3Mn _2/3O ₂ , 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 _2/3O ₂ 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 _2/3O ₂. 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.
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 _2/3O ₂. The dataset is organized into the following folders:
PXRD: X-ray diffraction (XRD) experiments were performed using an Empyrean diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder PXRD
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
Raman measurements: Raman spectra were recorded using a WITec Alpha 300R Raman microscope (Ulm, Germany). Data are stored in the folder Raman spectroscopy.
RBS: Measurements were conducted using a 1461 keV proton beam. Data are stored in the folder RBS.
DFT calculations: Calculations were performed using the Vienna Ab initio Simulation Package (VASP). Data are stored in the folder DFT.
Electrochemical experiments: Cyclovoltammetry and galvanostatic charge/discharge experiments were conducted. Data are stored in the folder Electrochemistry.
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
For each dataset, detailed experimental procedures and relevant information are provided in the respective folder's ReadMe file. (2025-04-04)