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A Database of Ionic Transport Characteristics for Over 29 000 Inorganic Compounds
Author(s) -
Zhang Liwen,
He Bing,
Zhao Qian,
Zou Zheyi,
Chi Shuting,
Mi Penghui,
Ye Anjiang,
Li Yajie,
Wang Da,
Avdeev Maxim,
Adams Stefan,
Shi Siqi
Publication year - 2020
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202003087
Subject(s) - ionic bonding , materials science , ion , electrical conductor , valence (chemistry) , database , ionic conductivity , oxide , electrochemistry , chemical physics , nanotechnology , computer science , electrolyte , chemistry , electrode , organic chemistry , composite material , metallurgy
Transport characteristics of ionic conductors play a key role in the performance of electrochemical devices such as solid‐state batteries, solid‐oxide fuel cells, and sensors. Despite the significance of the transport characteristics, they have been experimentally measured only for a very small fraction of all inorganic compounds, which limits the technological progress. To address this deficiency, a database containing crystal structure information, ion migration channel connectivity information, and 3D channel maps for over 29 000 inorganic compounds is presented. The database currently contains ionic transport characteristics for all potential cation and anion conductors, including Li + , Na + , K + , Ag + , Cu (2)+ , Mg 2+ , Zn 2+ , Ca 2+ , Al 3+ , F − , and O 2− , and this number is growing steadily. The methods used to characterize materials in the database are a combination of structure geometric analysis based on Voronoi decomposition and bond valence site energy (BVSE) calculations, which yield interstitial sites, transport channels, and BVSE activation energy. The computational details are illustrated on several typical compounds. This database is created to accelerate the screening of fast ionic conductors and to accumulate descriptors for machine learning, providing a foundation for large‐scale research on ion migration in inorganic materials.