Cu9O2(SeO3)4Cl6 revisited

Crystal structure, Raman scattering and first-principles calculations

authored by
K. Denisova, P. Lemmens, D. Wulferding, P. Berdonosov, V. Dolgikh, A. Murtazoev, E. Kozlyakova, O. Maximova, A. Vasiliev, I. Shchetinin, F. Dolgushin, A. Iqbal, B. Rahaman, T. Saha-Dasgupta

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.

External Organisation(s)
Lomonosov Moscow State University
Technische Universität Braunschweig
Seoul National University
National University of Science and Technology MISIS
Russian Academy of Sciences (RAS)
Aliah University
S N Bose National Centre for Basic Science
Journal of alloys and compounds
Publication date
Publication status
Peer reviewed
ASJC Scopus subject areas
Mechanics of Materials, Mechanical Engineering, Metals and Alloys, Materials Chemistry
Electronic version(s) (Access: Closed)