Replication Data for: Correlation Between Fe/Mn/Ni Ratio and Structural Properties in P2-Na2/3Mn2/3Fe1/3-xNixO2 (x = 0, 0.02, 0.05, 0.1 and 1/3)
Abstract
Overview: This study investigates the influence of the Fe/Mn/Ni ratio on the structural properties and phase transitions of the P2-type material Na2/3Mn2/3Fe1/3-xNix (x = 0, 0.02, 0.05 and 1/3). We show through X-ray diffraction and different spectroscopy methods such as Raman and FT-IR, that the binary system Mn/Ni forms a honeycomb superstructure resulting in step-like voltage plateaus during cycling. By incorporating Fe into the lattice, the superstructure is disrupted leading to smoother charge/discharge profiles during sodiation/desodiation. In situ XRD revealed that the P2 phase remains stable throughout the entire potential window between 1.5–4.2 V vs. Na/Na⁺, without the formation of O2 or OP4/Z phases in high voltage range > 4.0 V. However, quantification of in situ XRD data reveals that for the binary Fe/Mn system and the ternary x = 0.02 composition, coexisting P2 and P′2 phases are present in a 50:50 ratio below 2 V, indicating partial suppression of the phase transition. In contrast, at x = 0.05, the undesired phase transition to the orthorhombic P′2 phase is completely suppressed, and a single P2 phase is maintained. These findings underscore the structural stabilization of the P2-type layered oxide through minimal Ni substitution. Dataset: This dataset contains electrochemical measurements, EPR, EXAFS, FT-IR, in situ XRD, PXRD and Raman measurements to investigate the influence of different transition metal Ratio Fe/Mn/Ni in layered trabsition metal oxide. The dataset is organized into the following folders: Electrochemical experiments: Cyclovoltammetry and galvanostatic charge/discharge experiments were conducted. Data are stored in the folder Electrochemistry. Electron Paramagnetic Resonance spectroscopy (EPR) measurements: The spectra were recorded at room temperature on a Bruker EPR spectrometer (model EMXnano) at a frequency of 9.4 GHz (X-band). Date are stored in the Folder EPR. Extended X-ray Absorption Fine Structure (EXAFS) measurements: Were conducted at the Rossendorf Beamline at the European Synchrotron Radiation Facility. The samples for the EXAFS experiment were prepared by mixing the respective materials with boron nitride (BN) for dilution. The BN was pre-dried at 700 °C for 100 hours prior to mixing to prevent decomposition by surface water. After mixing the materials with BN, the samples were spread on EXAFS sample holders and sealed with Kapton tape. Data are stored in the Folder EXAFS. Fourier transformation-Infrared-spectroscopy (FT-IR): FTIR spectra were recorded with a Bruker spectrometer (model Vertex 80v). The background was determined in each measurement with an empty sample holder and subtracted from the raw data. Data are stored in the Folder FT-IR. In situ XRD: In situ X-ray diffraction (in situ XRD) experiments were performed using an Empyrean diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder In situ XRD. PXRD: X-ray diffraction (XRD) experiments were performed using an Empyrean diffractometer (Pananalytical, Almelo, Netherlands). The corresponding diffractograms are stored in the folder PXRD. Raman measurements: Raman spectra were recorded using a WITec Alpha 300R Raman microscope (Ulm, Germany). Data are stored in the folder Raman spectroscopy. For each dataset, detailed experimental procedures and relevant information are provided in the respective folder's ReadMe file.
Authors 11
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Helmholtz-Zentrum Dresden-Rossendorf
Affiliation as printed
(Institute of Resource Ecology Helmholtz Zentrum Dresden Rossendorf, European Synchrotron Radiation Facility The Rossendorf Beamline Grenoble)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH)
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Rüdiger‐A. Eichel Aachen
Forschungszentrum Jülich · RWTH Aachen University
Affiliation as printed
(IET-1 Forschungszentrum Jülich GmbH, IPC RWTH Aachen University)
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