Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.3390/molecules28041629

Ключевые слова: ternary molybdate, phase relations, crystal structure, raman, electronic structure, magnetic properties

Аннотация: 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 aПоказать полностьюnd 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.

Журнал: Molecules

Выпуск журнала: Т.28, №4

Номера страниц: 1629

ISSN журнала: 14203049

Издатель: MDPI

• Grossman Victoria (Baikal Institute of Nature Management, Siberian Branch of the Russian Academy of Sciences)
• Atuchin Victor (Tomsk State University)
• Bazarov Bair G. (Baikal Institute of Nature Management, Siberian Branch of the Russian Academy of Sciences)
• Aleksandrovsky Aleksandr (Siberian Federal University)
• Eremin Evgeniy (Siberian Federal University)
• Krylov Alexander (Krasnoyarsk Science Centre of the Siberian Branch of Russian Academy of Science)
• Kuratieva Natalia (Nikolaev Institute of Inorganic Chemistry SB RAS)
• Bazarova Jibzema G. (Baikal Institute of Nature Management, Siberian Branch of the Russian Academy of Sciences)
• Maximov Nikolai (Krasnoyarsk Science Centre of the Siberian Branch of Russian Academy of Science)
• Molokeev Maxim (Far Eastern State Transport University)
• Oreshonkov Aleksandr (Siberian Federal University)
• Pervukhina Natalia (Nikolaev Institute of Inorganic Chemistry SB RAS)
• Shestakov Nikolay (Krasnoyarsk Science Centre of the Siberian Branch of Russian Academy of Science)

• Ядро РИНЦ (eLIBRARY.RU)