Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes

Datacite citation style:
Landgraf, Victor; Wagemaker, Marnix; Famprikis, Theodosios (2024): Data underlying the publication: Disorder-mediated ionic conductivity in irreducible solid electrolytes . Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/f3632023-c54e-4c95-848b-3e4db819bbf7.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

choose version: version 2 - 2024-09-30 (latest)
version 1 - 2024-09-20

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. The versions of the python packages used are summarized

in the "" file. 


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


Chgcars - average lithium probability density at the tetrahedral and octahedral sites of antifluorite extracted from AIMD


Figures_for_publication - the figures presented in the manuscript in vector (.ai) and pixel (.tif) format


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


XPS - x-ray photoelectron spectroscopy spectra presented in the Supplementary Note 10 - Chemical and Electrochemical Characterization of Li2+xS1-xNx


Licenses:

-Analysis scripts are distributed with the Apache-2.0 license

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

History

  • 2024-09-20 first online, published, posted

Publisher

4TU.ResearchData

Format

python scripts (.py), cycling data (.xlsx, .csv), structure files (.vasp), figure files (.ai, .tif), diffractogram files (.raw, .xrdml), VASP input files (INCAR, POSCAR, POTCAR,

Organizations

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

DATA

Files (13)