Solid state crystal data of d5 tris(benzoylacetonato-k2O,O0)iron(III), [Fe(ba)3], are presented. The mer
isomer crystallized in the solid state. Density functional theory calculations show that both fac and mer
isomers of [Fe(ba)3] can exist. Both fac and mer [Fe(ba)3] are high spin d5 complexes with the same
ordering of the d-based molecular orbitals in order of increasing orbital energy, namely
dxy < dyz z dxz < dz2 z dx2-y2.