Analysis of oxygen bonding with metals of different oxidation states from experimental charge density distribution

Oxygen bonding with metals of different oxidation state of metal cations, ranging from +1 to +6 have been thoroughly analysed using experimental charge density distribution evolved from X-ray diffraction experiments using multipole and MEM models of charge density. Oxygen atoms enacting different bonding characteristics at different symmetries are well defined in the course of study of the (3,-1) bond critical points. In case of low oxidation state of metal cations, as viewed in SrO and ZnO, ionic interactions are pronounced. As the oxidation on metals ascend, combinations of intermediate, polar covalent and eventually strong correlation induced interactions are evidenced. •Oxygen bonding in binary oxides with various oxidation state of cations were analyzed using experimental charge density distributions.•The topology of the charge density was analyzed and the (3,-1) Bond Critical Points were determined.•The experimental population parameters were refined and studied using multipole model.•A more reliable model of charge density estimation, Maximum Entropy Method (MEM) was adopted for a clear visualization of the bonding features.