Cu9O2(SeO3)4Cl6 revisited: Crystal structure, Raman scattering and first-principles calculations
•The X-ray conditions in Cu9O2(SeO3)4Cl6 are consistent with P21/n space group.•Raman scattering evidences complex interplay of lattice and spin degrees of freedom.•Basing on the hierarchy of exchanges a new model of magnetic structure is suggested. Chloromenite, Cu9O2(SeO3)4Cl6, is the product of v...
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Veröffentlicht in: | Journal of alloys and compounds 2022-02, Vol.894, p.162291, Article 162291 |
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Hauptverfasser: | , , , , , , , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | •The X-ray conditions in Cu9O2(SeO3)4Cl6 are consistent with P21/n space group.•Raman scattering evidences complex interplay of lattice and spin degrees of freedom.•Basing on the hierarchy of exchanges a new model of magnetic structure is suggested.
Chloromenite, Cu9O2(SeO3)4Cl6, is the product of volcanic activity. To conduct various physical studies both natural and synthetic samples of chloromenite were used which resulted in a long-standing controversy regarding its crystal structure. We carried out the temperature dependent single crystal X-ray diffraction study in the range 100 – 370 K and established that the reflection conditions are consistent with a primitive monoclinic cell with the only possible P21/n space group. Raman scattering evidences a complex interplay of crystal lattice and spin degrees of freedom. The observation of a sequence of short range fluctuation effects points to the existence of competing interactions or nearly degenerate energy scales. To gain microscopic understanding of the magnetic properties of Cu9O2(SeO3)4Cl6 the first principles density functional theory calculations have been performed. Basing on the new data on magnetization and the hierarchy of exchange interaction parameters a model of Cu9O2(SeO3)4Cl6 magnetic structure is suggested. |
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ISSN: | 0925-8388 1873-4669 |
DOI: | 10.1016/j.jallcom.2021.162291 |