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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling"" |
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Identification Number: |
doi:10.26165/JUELICH-DATA/C6G1FF |
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Distributor: |
Jülich DATA |
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Date of Distribution: |
2025-12-10 |
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Version: |
1 |
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Bibliographic Citation: |
Domgans, Anna; Tranc, Ngoc Thanh Thuy; Speer, Sebastian; Kayani, Asghar N; Zantis, Frederik; Braun, Tobias; Schaps, Kristian; Tsai, Chih-Long; Tempel, Hermann; Lin, Shih-kang; Windmüller, Anna; Eichel, Rüdiger-A., 2025, "Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling""", https://doi.org/10.26165/JUELICH-DATA/C6G1FF, Jülich DATA, V1 |
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Citation |
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Title: |
Replication Data for: "Selective Halide Incorporation in P2- Na0.66Fe1/3Mn2/3O2 Cathodes: Revealing a Compositional Regime for Enhanced Cycling"" |
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Identification Number: |
doi:10.26165/JUELICH-DATA/C6G1FF |
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Authoring Entity: |
Domgans, Anna (IET-1 Forschungszentrum Jülich GmbH) |
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Tranc, Ngoc Thanh Thuy (Hierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University) |
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Speer, Sebastian (IET-1 Forschungszentrum Jülich GmbH) |
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Kayani, Asghar N (Department of Physics, Dir. Particle accelerator lab, Western Michigan University) |
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Zantis, Frederik (IET-1 Forschungszentrum Jülich GmbH) |
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Braun, Tobias (IET-1 Forschungszentrum Jülich GmbH) |
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Schaps, Kristian (IET-1 Forschungszentrum Jülich GmbH) |
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Tsai, Chih-Long (IET-1 Forschungszentrum Jülich GmbH) |
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Tempel, Hermann (IET-1 Forschungszentrum Jülich GmbH) |
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Lin, Shih-kang (Hierarchical 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 University) |
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Windmüller, Anna (IET-1 Forschungszentrum Jülich GmbH) |
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Eichel, Rüdiger-A. (IET-1 Forschungszentrum Jülich GmbH, IPC RWTH Aachen University) |
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Other identifications and acknowledgements: |
Domgans, Anna |
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Other identifications and acknowledgements: |
Speer, Sebastian |
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Other identifications and acknowledgements: |
Tran, Ngoc Thanh Thuy |
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Other identifications and acknowledgements: |
Kayani, Asghar N |
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Other identifications and acknowledgements: |
Zantis, Frederik |
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Other identifications and acknowledgements: |
Braun, Tobias |
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Other identifications and acknowledgements: |
Schaps, Kristian |
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Other identifications and acknowledgements: |
Tsai, Chih-Long |
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Other identifications and acknowledgements: |
Tempel, Hermann |
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Other identifications and acknowledgements: |
Lin, Shih-kang |
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Other identifications and acknowledgements: |
Windmüller, Anna |
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Other identifications and acknowledgements: |
Eichel, Rüdiger-A. |
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Software used in Production: |
VASP |
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Software used in Production: |
Diffrac.Topas (Bruker) |
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Grant Number: |
High Performance Solid-State Batteries (HIPSTER) |
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Distributor: |
Jülich DATA |
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Access Authority: |
Domgans, Anna |
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Access Authority: |
Windmüller, Anna |
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Depositor: |
Domgans, Anna |
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Date of Deposit: |
2025-04-04 |
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Study Scope |
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Keywords: |
Chemistry |
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Abstract: |
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. One 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>. 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<sub>0.66</sub>Fe<sub>1/3</sub>Mn<sub>2/3</sub>O<sub>2</sub>. 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. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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180624_insitu_3-30_162rep_NFMF002_34 (10).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (11).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (12).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (13).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (1).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (40).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (41).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (42).xy |
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180624_insitu_3-30_162rep_NFMF002_34 (51).xy |
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1_NFMO_1.5-4V__0.02mV_s_CV.txt |
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Cyclovolammetry measurement of NFMO |
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1_Raman_measurement_532nm_0.1mW_NFMO.txt |
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Text: |
Raman measurement of NFMO |
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1_Structure_NFMO.cif |
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Calculated structure of NFMO |
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chemical/x-cif |
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200624_insitu_3-30_162rep_NFMO_28 (10).xy |
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200624_insitu_3-30_162rep_NFMO_28 (15).xy |
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2_1_NFMF0.02_1.5-4V__0.02mV_s_CV.txt |
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Text: |
Cyclovolammetry measurement of NFMF0.02 |
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text/plain |
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2_1_Raman_measurement_532nm_0.1mW_NFMF0.02.txt |
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Text: |
Raman measurement of NFMF0.02 |
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text/plain |
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2_1_Structure_0.03F.cif |
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Text: |
Calculated structure of 0.03 NFMF |
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Notes: |
chemical/x-cif |
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2_2_NFMF0.05_1.5-4V__0.02mV_s_CV.txt |
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Text: |
Cyclovolammetry measurement of NFMF0.05 |
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text/plain |
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2_2_Raman_measurement_532nm_0.1mW_NFMF0.2_Component 1.txt |
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Text: |
Raman measurement of NFMF0.2 component 1 |
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text/plain |
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2_2_Raman_measurement_532nm_0.1mW_NFMF0.2_Component 2.txt |
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Text: |
Raman measurement of NFMF0.2 component 2 |
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text/plain |
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2_2_Raman_measurement_532nm_0.1mW_NFMF0.2_Component 3.txt |
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Text: |
Raman measurement of NFMF0.2 component 3 |
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2_2_Structure_0.06F.cif |
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Text: |
Calculated structure of 0.06 NFMF |
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Notes: |
chemical/x-cif |
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2_3_NFMF0.1_1.5-4V__0.02mV_s_CV.txt |
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Text: |
Cyclovolammetry measurement of NFMF0.1 |
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2_4_NFMF0.2_1.5-4V__0.02mV_s_CV.txt |
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Text: |
Cyclovolammetry measurement of NFMF0.2 |
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Notes: |
text/plain |
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Label: |
3_1_NFMCl0.02_1.5-4V__0.02mV_s_CV.txt |
|
Text: |
Cyclovolammetry measurement of NFMCl0.02 |
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Notes: |
text/plain |
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Label: |
3_1_Raman_measurement_532nm_0.1mW_NFMCl0.02.txt |
|
Text: |
Raman measurement of NFMCl0.02 |
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Notes: |
text/plain |
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Label: |
3_1_Structure_0.03Cl.cif |
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Text: |
Calculated structure of 0.03 NFMCl |
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Notes: |
chemical/x-cif |
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Label: |
3_2_NFMCl0.2_1.5-4V__0.02mV_s_CV.txt |
|
Text: |
Cyclovolammetry measurement of NFMCl0.2 |
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Notes: |
text/plain |
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Label: |
3_2_Raman_measurement_532nm_0.1mW_NFMCl0.2_Component 1.txt |
|
Text: |
Raman measurement of NFMCl0.2 component 1 |
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Notes: |
text/plain |
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Label: |
3_2_Raman_measurement_532nm_0.1mW_NFMCl0.2_Component 2.txt |
|
Text: |
Raman measurement of NFMCl0.2 component 2 |
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Notes: |
text/plain |
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Label: |
3_2_Structure_0.06Cl.cif |
|
Text: |
Calculated structure of 0.06 NFMCl |
|
Notes: |
chemical/x-cif |
|
Label: |
4_1_NFMBr0.02_1.5-4V__0.02mV_s_CV.txt |
|
Text: |
Cyclovolammetry measurement of NFMBr0.02 |
|
Notes: |
text/plain |
|
Label: |
4_1_Raman_measurement_532nm_0.1mW_NFMBr0.02_Component 1.txt |
|
Text: |
Raman measurement of NFMBr0.02 component 1 |
|
Notes: |
text/plain |
|
Label: |
4_1_Raman_measurement_532nm_0.1mW_NFMBr0.02_Component 2.txt |
|
Text: |
Ramanmeasurement of NFMBr0.02 component 2 |
|
Notes: |
text/plain |
|
Label: |
4_1_Structure_0.03Br.cif |
|
Text: |
Calculated structure of 0.03 NFMBr |
|
Notes: |
chemical/x-cif |
|
Label: |
4_2_NFMBr0.2_1.5-4V__0.02mV_s_CV.txt |
|
Text: |
Cyclovolammetry measurement of NFMBr0.2 |
|
Notes: |
text/plain |
|
Label: |
4_2_Raman_measurement_532nm_0.1mW_NFMBr0.2_Component 1.txt |
|
Text: |
Raman measurement of NFMBr0.2 component 1 |
|
Notes: |
text/plain |
|
Label: |
4_2_Raman_measurement_532nm_0.1mW_NFMBr0.2_Component 2.txt |
|
Text: |
Raman measurement of NFMBr0.2 component 2 |
|
Notes: |
text/plain |
|
Label: |
4_2_Structure_0.06Br.cif |
|
Text: |
Calculated structure of 0.06 NFMBr |
|
Notes: |
chemical/x-cif |
|
Label: |
5_1_NFMF0.02_0.05Crate_1.5-4V_halfcell_Evscapacity.txt |
|
Text: |
Galvanostatic data, potential vs capacity, from NFMF0.02 |
|
Notes: |
text/plain |
|
Label: |
5_2_NFMO_0.05Crate_1.5-4V_halfcell_Evscapacity.txt |
|
Text: |
Galvanostatic data, potential vs capacity, from NFMO |
|
Notes: |
text/plain |
|
Label: |
6_NFMOandNFMF0.02_0.05Crate_1.5-4V_halfcell_DischargeCapacityRetentionvsCycleNumber.txt |
|
Text: |
Galvanostatic data, capacity retention vs cycle number, from NFMF0.02 and NFMO |
|
Notes: |
text/plain |
|
Label: |
DFT_results.txt |
|
Text: |
Results of DFT calculations |
|
Notes: |
text/plain |
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Label: |
NFMBr0.02_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMBr0.02 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMBr0.2_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMBr0.2 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMCl0.02_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMCl0.02 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMCl0.2_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMCl0.2 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMF0.02_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMF0.02 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMF0.05_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMF0.05 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMF0.1_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMF0.1 |
|
Notes: |
application/octet-stream |
|
Label: |
NFMF0.2_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMF0.2 |
|
Notes: |
application/octet-stream |
|
Label: |
RBS_NFMF0.05.xy |
|
Text: |
Results Rutherford Backscattering Spectrometry (RBS) of NFMF0.05 |
|
Notes: |
application/octet-stream |
|
Label: |
RBS_NFMF0.1.xy |
|
Text: |
Results Rutherford Backscattering Spectrometry (RBS) of NFMF0.1 |
|
Notes: |
application/octet-stream |
|
Label: |
README.txt |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of Raman spectroscopy experiments |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of the QPA of PXRD |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of the PXRD experiments |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of Rutherford Backscattering Spectrometry experiments |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of all folders in the data set |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of the electrochemical experiments |
|
Notes: |
text/plain |
|
Label: |
README.txt |
|
Text: |
Description of entire data set |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMBr0.02_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMBr0.02 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMBr0.02_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMBr0.02 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMBr0.2_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMBr0.2 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMBr0.2_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMBr0.2 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMCl0.02_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMCl0.02 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMCl0.02_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMCl0.02 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMCl0.2_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMCl0.2 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMCl0.2_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMCl0.2 |
|
Notes: |
text/plain |
|
Label: |
RIetveld_NFMF0.02_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMF0.02 |
|
Notes: |
text/plain |
|
Label: |
RIetveld_NFMF0.02_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMF0.02 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.05_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMF0.05 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.05_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMF0.05 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.1_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFM0.1 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.1_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMF0.1 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.2_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMF0.2 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMF0.2_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMF0.2 |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMO_fit.txt |
|
Text: |
Parameter Rietveld refinement of NFMO |
|
Notes: |
text/plain |
|
Label: |
Rietveld_NFMO_plot.txt |
|
Text: |
Results of Rietveld refinement of NFMO |
|
Notes: |
text/plain |
|
Label: |
UnsubstitutedNFMO_5-80deg.xy |
|
Text: |
Powder X-ray diffractogram of NFMO |
|
Notes: |
application/octet-stream |