Proposed definition of crystal substructure and substructural similarity
Name
PhysRevB.90.054102.pdf
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494.23 KB
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Adobe PDF
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Author(s)
Yang, Lusann
Ceder, Gerbrand
Dacek, Stephen Thomas
Date Issued
August 2014
Journal
Physical Review B
Publisher
American Physical Society
Citation
Yang, Lusann, Stephen Dacek, and Gerbrand Ceder. “Proposed definition of crystal substructure and substructural similarity.” Physical Review B 90, no. 5 (August 2014). © 2014 American Physical Society
Version
Final published version
Abstract
There is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity function between those substructures is defined. The similarity function is based on both geometric and chemical similarity. This construction allows for large-scale data mining of substructural properties, and the analysis of substructures and void spaces within crystal structures. The method is validated via the prediction of Li-ion intercalation sites for the oxides. Tested on databases of known Li-ion-containing oxides, the method reproduces all Li-ion sites in an oxide with a maximum of 4 incorrect guesses 80% of the time.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.90.054102
