Mining Knowledge from Crystal Structures: Oxidation States of Oxygen-Coordinated Metal Atoms in Ionic and Coordination Compounds

We propose a universal scheme for
predicting the oxidation states
of metal atoms in ionic and coordination compounds with a small set
of structural descriptors, which include the parameters of atomic
Voronoi polyhedra. The scheme has been trained and checked with more
than 35,000 crystal structures containing more than 90,000 metal atoms
in the oxygen environment. The accuracy of the prediction exceeded
95%; we have detected a number of wrong oxidation states and incorrect
chemical compositions in the crystallographic databases using this
scheme. The scheme is easily extendable to any kind of atomic environment
and can be used to search for correlations between geometrical and
physical properties of crystal structures.