caa a22 4500 606180818 CHVBK 20210128100808.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s10876-014-0752-y doi (NATIONALLICENCE)springer-10.1007/s10876-014-0752-y Spin-Orbit Coupling and dn-dn Interactions in A3M2X9 Enneahalodimetalates [Elektronische Daten] [Svetlana Kozlova, Maxim Ryzhikov, Vladimir Slepkov, Svyatoslav Gabuda, Vladimir Fedorov] Structural and magnetic properties in a number of Van Vleck and Curie-Weiss paramagnetics A3M2X9 compounds have been studied with DFT methods. The account of spin-orbit coupling is shown to provide a satisfactory agreement between experimental and calculated data on geometry and the type of magnetism for these compounds. The same level of theory predicts Van Vleck magnetism for all A3M2X9 compounds in the ground state, while thermal excitation increases interatomic metal-metal distances and changes the type of magnetism for M=Ti, V, Cr. Springer Science+Business Media New York, 2014 Spin-orbit coupling nationallicence Dinuclear bioctahedral cluster complexes nationallicence Magnetism nationallicence Kozlova Svetlana Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut Ryzhikov Maxim Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut Slepkov Vladimir Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut Gabuda Svyatoslav Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut Fedorov Vladimir Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/1(2015-01-01), 17-26 1040-7278 26:1<17 2015 26 10876 https://doi.org/10.1007/s10876-014-0752-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0752-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kozlova Svetlana Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Ryzhikov Maxim Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Slepkov Vladimir Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Gabuda Svyatoslav Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Fedorov Vladimir Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk, Russia aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/1(2015-01-01), 17-26 1040-7278 26:1<17 2015 26 10876