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Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate
A new multicationic structurally disordered K(5)FeHf(MoO(4))(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 K(5)FeHf(MoO(4))(6) was performed using density functional t...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9961824/ https://www.ncbi.nlm.nih.gov/pubmed/36838617 http://dx.doi.org/10.3390/molecules28041629 |
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author | Grossman, Victoria Atuchin, Victor Bazarov, Bair G. Aleksandrovsky, Aleksandr Eremin, Evgeniy Krylov, Alexander Kuratieva, Natalia Bazarova, Jibzema G. Maximov, Nikolai Molokeev, Maxim Oreshonkov, Aleksandr Pervukhina, Natalia Shestakov, Nikolay |
author_facet | Grossman, Victoria Atuchin, Victor Bazarov, Bair G. Aleksandrovsky, Aleksandr Eremin, Evgeniy Krylov, Alexander Kuratieva, Natalia Bazarova, Jibzema G. Maximov, Nikolai Molokeev, Maxim Oreshonkov, Aleksandr Pervukhina, Natalia Shestakov, Nikolay |
author_sort | Grossman, Victoria |
collection | PubMed |
description | A new multicationic structurally disordered K(5)FeHf(MoO(4))(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 K(5)FeHf(MoO(4))(6) was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO(4) 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. K(5)FeHf(MoO(4))(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 K(5)FeHf(MoO(4))(6) are 2.97 and 3.21 eV, respectively. The K(5)FeHf(MoO(4))(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 Fe(3+) ions. |
format | Online Article Text |
id | pubmed-9961824 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99618242023-02-26 Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate Grossman, Victoria Atuchin, Victor Bazarov, Bair G. Aleksandrovsky, Aleksandr Eremin, Evgeniy Krylov, Alexander Kuratieva, Natalia Bazarova, Jibzema G. Maximov, Nikolai Molokeev, Maxim Oreshonkov, Aleksandr Pervukhina, Natalia Shestakov, Nikolay Molecules Article A new multicationic structurally disordered K(5)FeHf(MoO(4))(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 K(5)FeHf(MoO(4))(6) was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO(4) 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. K(5)FeHf(MoO(4))(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 K(5)FeHf(MoO(4))(6) are 2.97 and 3.21 eV, respectively. The K(5)FeHf(MoO(4))(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 Fe(3+) ions. MDPI 2023-02-08 /pmc/articles/PMC9961824/ /pubmed/36838617 http://dx.doi.org/10.3390/molecules28041629 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Grossman, Victoria Atuchin, Victor Bazarov, Bair G. Aleksandrovsky, Aleksandr Eremin, Evgeniy Krylov, Alexander Kuratieva, Natalia Bazarova, Jibzema G. Maximov, Nikolai Molokeev, Maxim Oreshonkov, Aleksandr Pervukhina, Natalia Shestakov, Nikolay Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title | Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title_full | Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title_fullStr | Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title_full_unstemmed | Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title_short | Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K(5)FeHf(MoO(4))(6) Orthomolybdate |
title_sort | structural, spectroscopic, electric and magnetic properties of new trigonal k(5)fehf(moo(4))(6) orthomolybdate |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9961824/ https://www.ncbi.nlm.nih.gov/pubmed/36838617 http://dx.doi.org/10.3390/molecules28041629 |
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