Proposed definition of crystal substructure and substructural similarity

• Main Authors: Yang, Lusann (Contributor), Ceder, Gerbrand (Contributor), Dacek, Stephen Thomas (Contributor)
• Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor)
• Format: Article
• Language: English
• Published: American Physical Society, 2014-08-11T17:53:13Z.
• Subjects: Article
• Online Access: Get fulltext

 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.