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The magnetic and electronic structures of Fe4O5 have been investigated atambient and high pressures via a combination of representation analysis,density functional theory (DFT+U) calculations, and M\"ossbauer spectroscopy. Afew spin configurations corresponding to the different irreduciblerepresentations have been considered. The total-energy calculations reveal thatthe magnetic ground state of Fe4O5 corresponds to an orthogonal spin order.Depending on the magnetic propagation vector k two spin ordered phases withminimal energy differences are realized. The lowest energy magnetic phase isrelated to k = (0, 0, 0) and is characterized by the ferromagnetic ordering ofthe iron magnetic moments at prismatic sites along the b axis andantiferromagnetic ordering of iron moments at octahedral sites along the caxis. For the k = (1/2, 0, 0) phase, the moments in the prisms areantiferromagnetically ordered along the b axis and the moments in the octahedraare still antiferromagnetically ordered along the c axis. Under high pressure,the Fe4O5 exhibits magnetic transitions with corresponding electronictransitions of the metal-insulator type. At a critical pressure PC ~ 60 GPa theFe ions at the octahedral sites undergo a high-spin to low-spin state crossoverwith a decrease in the unit-cell volume of ~ 4%, while the Fe ions at theprismatic sites remain in the high-spin state up to 130 GPa. Thissite-dependent magnetic collapse is experimentally observed in thetransformation of M\"ossbauer spectra measured at room temperature and highpressures.

Orthogonal magnetic structures of Fe4O5:representation analysis and DFT calculations