Experimental Li-Ion Conductivity and Crystal Structure Database and Predictions

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