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A recently synthesised series of isostructural compoundsBa$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in aface-sharing geometry makes it possible to examine a tendency to the molecularorbitals (MO) formation going from $3d$ to $5d$ transition metal ions. Our $ab$$initio$ calculations of electronic and magnetic properties describe theexperimental findings and demonstrate gradual transition from the picture oflocalized electrons for Mn to the MO picture for Rh and especially for Ir. Wealso show that the often used criterion, according to which the metal-metaldistance in a compound shorter than in a respective metal always gives MO, maybreak down in some cases.

Three-site transition-metal clusters: going from localized electrons to molecular orbitals