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Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate. / Grossman, Victoria; Atuchin, Victor; Bazarov, Bair G et al.

In: Molecules (Basel, Switzerland), Vol. 28, No. 4, 1629, 08.02.2023.

Research output: Contribution to journal › Article › peer-review

Harvard

Grossman, V, Atuchin, V, Bazarov, BG, Aleksandrovsky, A, Eremin, E, Krylov, A, Kuratieva, N, Bazarova, JG, Maximov, N, Molokeev, M, Oreshonkov, A, Pervukhina, N & Shestakov, N 2023, 'Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate', Molecules (Basel, Switzerland), vol. 28, no. 4, 1629. https://doi.org/10.3390/molecules28041629

APA

Grossman, V., Atuchin, V., Bazarov, B. G., Aleksandrovsky, A., Eremin, E., Krylov, A., Kuratieva, N., Bazarova, J. G., Maximov, N., Molokeev, M., Oreshonkov, A., Pervukhina, N., & Shestakov, N. (2023). Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate. Molecules (Basel, Switzerland), 28(4), [1629]. https://doi.org/10.3390/molecules28041629

Vancouver

Grossman V, Atuchin V, Bazarov BG, Aleksandrovsky A, Eremin E, Krylov A et al. Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate. Molecules (Basel, Switzerland). 2023 Feb 8;28(4):1629. doi: 10.3390/molecules28041629

Author

Grossman, Victoria ; Atuchin, Victor ; Bazarov, Bair G et al. / Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate. In: Molecules (Basel, Switzerland). 2023 ; Vol. 28, No. 4.

BibTeX

@article{4f1e7344c1dd4db8a58c7a9d5167e131,
title = "Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate",
abstract = "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.",
keywords = "Raman, crystal structure, electronic structure, magnetic properties, phase relations, ternary molybdate",
author = "Victoria Grossman and Victor Atuchin and Bazarov, {Bair G} and Aleksandr Aleksandrovsky and Evgeniy Eremin and Alexander Krylov and Natalia Kuratieva and Bazarova, {Jibzema G} and Nikolai Maximov and Maxim Molokeev and Aleksandr Oreshonkov and Natalia Pervukhina and Nikolay Shestakov",
note = "Funding: This work was supported by the state order of BINM SB RAS (0273-2021-0008), IIC (121031700318-8), ISP (FWGW-2022-0006) and the Russian Science Foundation (21-19-00046). The research was granted by the Government of the Russian Federation (075-15-2022-1132).",
year = "2023",
month = feb,
day = "8",
doi = "10.3390/molecules28041629",
language = "English",
volume = "28",
journal = "Molecules",
issn = "1420-3049",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "4",

}

RIS

TY - JOUR

T1 - Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate

AU - Grossman, Victoria

AU - Atuchin, Victor

AU - Bazarov, Bair G

AU - Aleksandrovsky, Aleksandr

AU - Eremin, Evgeniy

AU - Krylov, Alexander

AU - Kuratieva, Natalia

AU - Bazarova, Jibzema G

AU - Maximov, Nikolai

AU - Molokeev, Maxim

AU - Oreshonkov, Aleksandr

AU - Pervukhina, Natalia

AU - Shestakov, Nikolay

N1 - Funding: This work was supported by the state order of BINM SB RAS (0273-2021-0008), IIC (121031700318-8), ISP (FWGW-2022-0006) and the Russian Science Foundation (21-19-00046). The research was granted by the Government of the Russian Federation (075-15-2022-1132).

PY - 2023/2/8

Y1 - 2023/2/8

N2 - 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.

AB - 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.

KW - Raman

KW - crystal structure

KW - electronic structure

KW - magnetic properties

KW - phase relations

KW - ternary molybdate

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85149053428&origin=inward&txGid=47a0a1e30d7650812a8595fa523800a0

UR - https://elibrary.ru/item.asp?id=50451227

UR - https://www.mendeley.com/catalogue/69db0e41-1ae4-3fca-8904-a72a1fbd57dd/

U2 - 10.3390/molecules28041629

DO - 10.3390/molecules28041629

M3 - Article

C2 - 36838617

VL - 28

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 4

M1 - 1629

ER -

ID: 44526103