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Structure maps for AI4AII6(BO4)6X2 apatites via data mining

Acta Cryst. (2012). B68, 24–33

[Structure map] A new structure map for apatites defined using the two key bond distortion angles αAll and ΨAl-O1Alz-0.

The paper describes a novel approach based solely on data mining methods to discover crystallographic relationships that provide new classification patterns in complex apatite structures associated with site occupancy. This work shows how new structure maps for classification of crystal chemistries can be developed without any a priori assumption of what factors govern that classification, and in the process uncover new and unexpected chemistry–structure relationships. More generically this study provides a template for a data driven, 'genomic' style strategy for materials design and discovery.

P. V. Balachandran and K. Rajan