The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/f3632023-c54e-4c95-848b-3e4db819bbf7

Landgraf, Victor; Wagemaker, Marnix; Famprikis, Theodosios (2024): Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes . Version 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/f3632023-c54e-4c95-848b-3e4db819bbf7.v2

Dataset

x choose version: version 1 - 2024-09-20

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Materials Engineering
• Engineering
• Chemical Sciences

disorder, ionic conductivity, lithium metal, percolation, solid electrolytes, solid-state batteries

Apache-2.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Victor Landgraf , Marnix Wagemaker , Theodosios Famprikis

This directory contains raw data and scripts that enables to reproduce the analysis done in 

"Disorder-mediated ionic conductivity in irreducible solid electrolytes" 

Victor Landgraf, Mengfu Tu, Wenxuan Zhao, Anastasia K. Lavrinenko, Zhu Cheng, Jef Canals, Joris de Leeuw, Swapna Ganapathy, Alexandros Vasileiadis , Marnix Wagemaker*, Theodosios Famprikis*

The analysis requires the gemdat package. Some of the files may require the general_AF_structure_analysis.py script attached here. 

Besides this this directory contains: 

Analysis_of_jump_correlations - python scripts related to Supplementary Note 5 - Correlation of ion hops in disordered-Li9S3N

Bottleneck_analysis - python scripts related to calculations of the bottleneck sizes and average jump-Ea as presented in Figure 5 of the manuscript

Cell_cycling - electrochemical cycling data demonstrating the applicability of LSN electrolytes as presented in Figure 8 of the manuscript

EIS_Data_collection - impedance spectra collected for the Li2+xS1-xNx synthesized samples

gemdat_package - the version of the gemdat python package used for the analysis

Jump_analysis - the python scripts used to analyze AIMD trajectories and obtain jump-activation energies and a structured jump library

Neutron_xray_diffraction - neutron and x-ray diffractogram files along with associated GSAS refinement files

Percolation_analysis - python scripts use to perform percolation analysis based on a jump library obtainable from .//Jump_analysis

VASP_files - VASP input files used to perform AIMD and example .xml output files

Visualisation - example of lithium density for an AIMD run on disordered-Li9S3N

XPS - x-ray photoelectron spectroscopy spectra presented in the Supplementary Note 11 - Chemical and Electrochemical Characterization of Li2+xS1-xNx

X-ray_data_collection - x-ray diffractograms of Li2+xS1-xNx synthesized samples

Licenses:

-Analysis scripts are distributed with the Apache-2.0 license

-Data are distributed with the CC-BY-NC-4.0 license

• 2024-09-20 first online

• 2024-09-30 published, posted

4TU.ResearchData

python scripts (.py), cycling data (.xlsx, .csv), impedance spectra (.txt), structure files (.vasp, .vesta), diffractogram files (.raw, .xrdml), VASP input files (INCAR, POSCAR, POTCAR, KPOINTS), VASP output files (.xml), XPS spectra (.txt)

Disorder-mediated ionic conductivity in irreducible solid electrolytes

TU Delft, Faculty of Applied Sciences, Department of Radiation, Science and Technology