cff-version: 1.2.0
abstract: "<p>Title of the Dataset</p><p>Compositional Flexibility in Irreducible Antifluorite Electrolytes for Next Generation Battery Anodes</p><p><br></p><p>Authors</p><p>Victor Landgraf, Mengfu Tu, Zhu Cheng, Alexandros Vasileiadis, Marnix Wagemaker*, Theodosios Famprikis*</p><p><br></p><p>Contact Information</p><p>Corresponding Authors:</p><p><br></p><p>Marnix Wagemaker</p><p>Email: m.wagemaker@tudelft.nl</p><p>Institution: Delft University of Technology, Faculty of Applied Sciences, Delft, Netherlands</p><p>Theodosios Famprikis</p><p>Email: t.famprikis@tudelft.nl</p><p>Institution: Delft University of Technology, Faculty of Applied Sciences, Delft, Netherlands</p><p><br></p><p>1. General Introduction</p><p>This directory contains raw data and scripts used to reproduce the analysis performed in the study titled: Compositional Flexibility in Irreducible Antifluorite Electrolytes for Next Generation Battery Anodes. The data and analysis are related to the investigation of lithium-ion conduction in antifluorite-type materials, with implications for next-generation battery anodes. The dataset is publicly available for further research purposes and to support the reproducibility of the publication.</p><p><br></p><p>2. Description of Files in this Directory</p><p>Bottleneck_size_calculations/:</p><p>This folder contains a Python script (bottleneck_size_analysis.py) used to analyze bottleneck sizes in the electrolyte structures. POSCAR files for molecular dynamics (MD) simulations are also included.</p><p>Format: .py, POSCAR</p><p><br></p><p>Example_Vasprun/:</p><p>A sample vasprun.xml file from one of the MD simulations carried out in this study.</p><p>Format: vasprun.xml</p><p><br></p><p>Jump_analysis/:</p><p>This folder includes a Python script (jump_analysis.py) that analyzes the MD trajectories and extracts individual lithium ion hops. It also contains the MD trajectories in a cached format (.cache) and initial structure files (POSCAR).</p><p>Format: .py, .cache, POSCAR</p><p><br></p><p>LSV/:</p><p>Linear Sweep Voltammetry (LSV) data for the electrolyte samples, presented in .mpr format.</p><p>Format: .mpr</p><p><br></p><p>Relative_Site_Energy_calculations/:</p><p>Python scripts (relative_site_energy_analysis.py) used to analyze the jump library and calculate relative site energies based on the forward and backward jump rates for each type of jump.</p><p>Format: .py</p><p><br></p><p>VASP_input_files/:</p><p>Example VASP input files (INCAR, KPOINTS, POTCAR) necessary to reproduce the MD calculations reported in this study.</p><p>Format: INCAR, KPOINTS, POTCAR</p><p><br></p><p>XRD_and_EIS/:</p><p>This folder includes impedance spectra in .txt format and the associated temperature-dependent analysis (Arrhenius fitting in .xlsx). Diffractograms in .xrdml, .dat, and .raw formats are provided, along with Python scripts (xrd_eis_analysis.py) for generating plots used in the manuscript.</p><p>Format: .txt, .xlsx, .xrdml, .dat, .raw, .py</p><p><br></p><p>3. Methodological Information</p><p>Data Collection and Processing Methods</p><p>Molecular Dynamics (MD) Simulations:</p><p>MD simulations were conducted using VASP (version 5.4), with the results stored in vasprun.xml and processed using Python scripts to analyze bottleneck sizes, lithium jumps, and relative site energies.</p><p><br></p><p>Experimental Data:</p><p>Linear Sweep Voltammetry (LSV) and X-Ray Diffraction (XRD) data were collected using commercially available instruments, and the results were processed using Python scripts and Microsoft Excel for temperature-dependent fitting.</p><p><br></p><p>Software Used</p><p>VASP (version 5.4): Used for MD simulations.</p><p>Python (version 3.10): Required to run the analysis scripts.</p><p>Microsoft Excel: Used for fitting Arrhenius plots.</p><p><br></p><p>Further methodological details in the associated manuscript: https://doi.org/10.26434/chemrxiv-2024-1d7pt</p><p><br></p><p>4. Sharing and Access Information</p><p>Licenses</p><p>Analysis scripts: Licensed under the Apache-2.0 license, allowing open use, modification, and distribution of the scripts.</p><p>Data files: Licensed under the CC-BY-NC-4.0 license, permitting reuse and redistribution for non-commercial purposes with proper attribution.</p>"
authors:
  - family-names: Famprikis
    given-names: Theo
    orcid: "https://orcid.org/0000-0002-7946-1445"
  - family-names: Landgraf
    given-names: Victor
    orcid: "https://orcid.org/0000-0003-2169-6855"
  - family-names: Wagemaker
    given-names: Marnix
title: "Data underlying the publication: Compositional flexibility in irreducible antifluorite electrolytes for next generation battery anodes"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/fcb46e92-06cd-4241-a97b-3390d6dc1f70.v1
license: Apache-2.0
date-released: 2024-10-22