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Incorporation of Trivalent Cations in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga) (Articolo in rivista)

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Incorporation of Trivalent Cations in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga) (Articolo in rivista) (literal)

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Filippo Maglia; Vincenzo Buscaglia; Silvia Gennari; Paolo Ghigna; Monica Dapiaggi; Adolfo Speghini; Marco Bettinelli (2006)
Incorporation of Trivalent Cations in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga)
in The journal of physical chemistry. B (1997 : Online); ACS, American chemical society, Washington, DC (Stati Uniti d'America)
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Filippo Maglia; Vincenzo Buscaglia; Silvia Gennari; Paolo Ghigna; Monica Dapiaggi; Adolfo Speghini; Marco Bettinelli (literal)

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In: Journal of Physical Chemistry B, vol. 110 (13) pp. 6561-6568. American Chemical Society, 2006. (literal)

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IENI/CNR, INSTM, and Department Physical Chemistry, University of Pavia, Viale Taramelli, 16, I-27100 Pavia, Italy; Institute for Energetics and Interphases, National Research Council, Via De Marini 6, I-16149 Genova, Italy; Department Earth Sciences, University of Milano, Via Botticelli 23, I-20133 Milano, Italy; Scientific and Technological Department, University of Verona, and INSTM UdR Verona, Ca' Vignal 1, Strada le Grazie 15, I-37134 Verona, Italy (literal)

Titolo

Incorporation of Trivalent Cations in Synthetic Garnets A3B5O12 (A = Y, Lu-La, B = Al, Fe, Ga) (literal)

Abstract

Static-lattice atomistic calculations have been used to study the solution energy for the incorporation of 13 foreign cations at 3 different lattice positions of 12 synthetic garnets. Trends have been obtained as a function of the ionic radius of the dopant cation, and the predictions about site preference have been compared with both literature and experimental data. The preferred substitution site is mainly determined by the ionic size and has been correctly predicted in all cases. Moreover, the energy difference between the preferred substitution site and the next favored site is relatively small in several cases, and hence the foreign ions can be inserted at two different positions by using the correct stoichiometry. A remarkably different behavior has been encountered for Al garnets, due to the smaller size of the unit cell. In particular, some cations, such as Fe3+ and Ga3+, can be inserted at the dodecahedral position usually occupied by the rare-earth ion. Despite the limitations of the static-lattice approach, the results of the present simulations help in the understanding of the defect chemistry of garnets, which is strongly responsible for the physicochemical properties (such as luminescence and ferrimagnetism) that make garnets interesting for technological applications. Such results lead to the possibility of tuning the optical and luminescence properties of garnets by the formation of different types of solid solutions. (literal)

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