Experimental Bond Critical Point and Local Energy Density Properties Determined for Mn−O, Fe−O, and Co−O Bonded Interactions for Tephroite, Mn2SiO4, Fayalite, Fe2SiO4, and Co2SiO4 Olivine and Selected Organic Metal Complexes: Comparison with Properties Calculated for Non-Transition and Transition Metal M−O Bonded Interactions for Silicates and Oxides

Bond critical point (bcp) and local energy density properties for the electron density (ED) distributions, calculated with first-principle quantum mechanical methods for divalent transition metal Mn-, Co-, and Fe-containing silicates and oxides are compared with experimental model ED properties for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine, each determined with high-energy synchrotron single-crystal X-ray diffraction data. Trends between the experimental bond lengths, R(M−O), (M = Mn, Fe, Co), and the calculated bcp properties are comparable with those observed for non-transition M−O bonded interactions. The bcp properties, local total energy density, H(rc), and bond length trends determined for the Mn−O, Co−O, and Fe−O interactions are also comparable. A comparison is also made with model experimental bcp properties determined for several Mn−O, Fe−O, and Co−O bonded interactions for selected organometallic complexes and several oxides. Despite the complexities of the structures of the or...