Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate.

A new multicationic structurally disordered K5FeHf(MoO4)6 crystal belonging to the molybdate family is synthesized by the two-stage solid state reaction method. The characterization of the electronic and vibrational properties of the K5FeHf(MoO4)6 was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO4 tetrahedra, while the lattice modes are observed in a low-wavenumber part of the spectra. The experimental gap in the phonon spectra between 450 and 700 cm-1 is in a good agreement with the simulated phonon density of the states. K5FeHf(MoO4)6 is a paramagnetic down to 4.2 K. The negative Curie-Weiss temperature of -6.7 K indicates dominant antiferromagnetic interactions in the compound. The direct and indirect optical bandgaps of K5FeHf(MoO4)6 are 2.97 and 3.21 eV, respectively. The K5FeHf(MoO4)6 bandgap narrowing, with respect to the variety of known molybdates and the ab initio calculations, is explained by the presence of Mott-Hubbard optical excitation in the system of Fe3+ ions.

Magnetic structure of Cu2MnBO5 ludwigite: thermodynamic, magnetic properties and neutron diffraction study.

We report on the thermodynamic, magnetic properties and the magnetic structure of ludwigite-type Cu2MnBO5. The specific heat, low-field magnetization and paramagnetic susceptibility were studied on a single crystal and combined with powder neutron diffraction data. The temperature dependence of the specific heat and the neutron diffraction pattern reveal a single magnetic phase transition at T = 92 K, which corresponds to the magnetic ordering into a ferrimagnetic phase. The cation distribution and the values and directions of magnetic moments of ions in different crystallographic sites are established. The magnetic moments of Cu2+ and Mn3+ ions occupying different magnetic sites in the ferrimagnetic phase are pairwise antiparallel and their directions do not coincide with the directions of the principal crystallographic axes. The small value of the magnetic moment of copper ions occupying site 2a is indicative of partial disordering of the magnetic moments on this site. The magnetization measurements show a strong temperature hysteresis of magnetization, which evidences for field-dependent transitions below the phase transition temperature.