Proposed definition of crystal substructure and substructural similarity
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 fun...
Main Authors: | , , |
---|---|
Other Authors: | |
Format: | Article |
Language: | English |
Published: |
American Physical Society,
2014-08-11T17:53:13Z.
|
Subjects: | |
Online Access: | Get fulltext |
Summary: | 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. National Science Foundation (U.S.) (SI2-SSI Collaborative Research program Award OCI-1147503) United States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE) |
---|