Experimental Li-Ion Conductivity and Crystal Structure Database and Predictions
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1.
California Institute of Technology
Description
This dataset contains experimentally measured lithium ionic conductivities and corresponding crystal structure identifiers for 571 Li-containing compounds. Each entry includes the reported room-temperature ionic conductivity (in S/cm), the ICSD collection code of the associated crystal structure, the DOI for the article in which the conductivity was reported, and the lowest temperature at which the conductivity was measured. The data has been curated from peer-reviewed literature and public databases, and was used to train and validate models in the manuscript "Classification of (Dis)ordered Structures as Superionic Lithium Conductors with an Experimental Structure-Conductivity Database" .
An additional CSV file provides predicted superionic likelihood (PSI) from the ensemble of AtomSets models for all Li-containing compounds in the ICSD and Materials Project, as described in the manuscript.
ChemRxiv DOI: 10.26434/chemrxiv-2024-712r9
Digital Discovery DOI: 10.1039/D5DD00052A
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Additional details
- Beckman Young Investigator Award Beckman Young Investigator Award
- Arnold and Mabel Beckman Foundation
- Packard Fellowship for Science and Engineering Packard Fellowship for Science and Engineering
- David and Lucile Packard Foundation
- Sloan Research Fellowship Sloan Research Fellowship
- Alfred P. Sloan Foundation
- Camille Dreyfus Teacher-Scholar Award Camille Dreyfus Teacher-Scholar Award
- Camille and Henry Dreyfus Foundation
- Created
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2023-11-02
- Updated
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2025-05-06Added icsd_and_materialsproject_Li_ionic_conductivity_predictions.csv