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-2024-712r9Digital Discovery DOI: 10.1039/D5DD00052A

搜集汇总

背景与挑战

背景概述

该数据集是一个实验性锂离子电导率和晶体结构数据库，包含571种含锂化合物的室温离子电导率测量数据及对应晶体结构标识，数据来源于同行评审文献和公共数据库，用于训练和验证超离子锂导体分类模型。同时，数据集还提供了基于AtomSets模型集成的预测超离子可能性（PSI），覆盖ICSD和Materials Project中的所有含锂化合物，支持材料发现和电池技术研究。