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Proposed definition of crystal substructure and substructural similarity

Author(s)
Yang, Lusann; Ceder, Gerbrand; Dacek, Stephen Thomas
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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.
Date issued
2014-08
URI
http://hdl.handle.net/1721.1/88674
Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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
ISSN
1098-0121
1550-235X

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