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Structural transformation in magnetite below the Verwey transition

AuthorsBlasco, Javier; García, Joaquín; Subías, G.
Issue DateMar-2011
PublisherAmerican Physical Society
CitationPhysical Review B 83(10): 104105 (2011)
AbstractThe magnetite structure was studied with synchrotron x-ray powder diffraction above and below the Verwey transition. A symmetry-mode analysis was performed to obtain the atomic displacements from the amplitudes of condensing modes. The main contributing modes that drive the structural phase transition at the Verwey temperature correspond to the irreducible representations Δ5, X1, X4, W1, and W2. The W modes, neglected so far, must be taken into account so a reliable description of the low-temperature crystal structure can be obtained. This is refined in the nonpolar space group C2/c with ten nonequivalent octahedral irons. The condensation of the mentioned modes leads to a wide distribution of local environments around the octahedral iron atoms, whose valences range between 2.53 and 2.84. This finding rules out any bimodal charge disproportionation of the octahedral iron atoms, i.e., an Fe2+-like/Fe3+-like ordering.
Description7 páginas, 6 figuras, 4 tablas.-- PACS number(s): 71.30.+h, 61.50.Ks, 64.60.Bd, 71.45.Lr
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.83.104105
Appears in Collections:(ICMA) Artículos
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