Cluster analysis of lanthanide coordination environment: a modern approach

A total of 5233 lanthanide coordination polyhedra of the composition MO₈ were selected from Cambridge Structural Database and analyzed using modern methods of unsupervised learning. The results of geometric clustering were compared with those of the continuous shape measure analysis, which is most widely used for analyzing the coordination polyhedra. The applicability was demonstrated of the new method to classification of the coordination environments that are difficult to analyze using conventional techniques.