PRESNIAKOV, Igor; DEMAZEAU, Gérard; BARANOV, Alexey; SOBOLEV, Alexey; GUBAIDULINA, Tatyana V.; RUSAKOV, Viyacheslav S.

doi:10.1016/j.jssc.2007.09.016

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PRESNIAKOV, Igor
Chair of Radiochemistry, Department of Chemistry

DEMAZEAU, Gérard
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

BARANOV, Alexey
Chair of Radiochemistry, Department of Chemistry
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Journal of Solid State Chemistry. 2007, vol. 180, n° 11, p. 3253-3261

Elsevier

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For the first time a comparative study of rhombohedral LaNiO3 and LaCuO3 oxides, using 57Fe Mössbauer probe spectroscopy (1% atomic rate), has been carried out. In spite of the fact that both oxides are characterized by similar crystal structure and metallic properties, the behavior of 57Fe probe atoms in such lattices appears essentially different. In the case of LaNi0.99Fe0.01O3, the observed isomer shift (δ) value corresponds to Fe3+ (3d5) cations in high-spin state located in an oxygen octahedral surrounding. In contrast, for the LaCu0.99Fe0.01O3, the obtained δ value is comparable to that characterizing the formally tetravalent high-spin Fe4+(3d4) cations in octahedral coordination within Fe(IV) perovskite-like ferrates. To explain such a difference, an approach based on the qualitative energy diagrams analysis and the calculations within the cluster configuration interaction method have been developed. It was shown that in the case of LaNi0.99Fe0.01O3, electronic state of nickel is dominated by the d7 configuration corresponding to the formal ionic “Ni3+–O2−” state. On the other hand, in the case of LaCu0.99Fe0.01O3 a large amount of charge is transferred via Cu–O bonds from the O:2p bands to the Cu:3d orbitals and the ground state is dominated by the d9L configuration (“Cu2+−O” state)...< Réduire

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Electronic state of 57Fe used as Mössbauer probe in the perovskites LaMO3 (M=Ni and Cu)

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