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An unusual high-spin ground state of Co3+ in octahedral coordination in brownmillerite-type cobalt oxide

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Tsirlin,  A. A.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hollmann,  N.
Nils Hollmann, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Chin,  Y. Y.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Tjeng,  L. H.
Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hu,  Z.
Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Istomin, S. Y., Tyablikov, O. A., Kazakov, S. M., Antipov, E. V., Kurbakov, A. I., Tsirlin, A. A., et al. (2015). An unusual high-spin ground state of Co3+ in octahedral coordination in brownmillerite-type cobalt oxide. Dalton Transactions, 44(23), 10708-10713. doi:10.1039/c4dt03670k.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0027-B650-E
Abstract
The crystal and magnetic structures of brownmillerite-like Sr2Co1.2Ga0.8O5 with a stable Co3+ oxidation state at both octahedral and tetrahedral sites are refined using neutron powder diffraction data collected at 2 K (S. G. Icmm, a = 5.6148(6) angstrom, b = 15.702(2) angstrom, c = 5.4543(6) angstrom; R-wp = 0.0339, R-p = 0.0443, chi(2) = 0.775). The very large tetragonal distortion of Co-O-6 octahedra (1.9591(4) angstrom for Co-O-eq and 2.257(6) angstrom for Co-O-ax) could be beneficial for the stabilization of the long-sought intermediate-spin state of Co3+ in perovskite-type oxides. However, the large magnetic moment of octahedral Co3+ (3.82(7)mu(B)) indicates the conventional high-spin state of Co3+ ions, which is further supported by the results of a combined theoretical and experimental soft X-ray absorption spectroscopy study at the Co-L-2,L-3 edges on Sr2Co1.2Ga0.8O5. A high-spin ground state of Co3+ in Sr2Co1.2Ga0.8O5 resulted in much lower in comparison with a LaCoO3 linear thermal expansion coefficient of 13.1 ppm K-1 (298-1073 K) determined from high-temperature X-ray powder diffraction data collected in air.