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Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO 2

Abstract : Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides, resulting in numerous compounds forming homologous series nFeOmFe_{2}O_{3} and the appearance of FeO_{2}. Here, based on the results of in situ single-crystal x-ray diffraction, Mössbauer spectroscopy, x-ray absorption spectroscopy, and density-functional theory+dynamical mean-field theory calculations, we demonstrate that iron in high-pressure cubic FeO_{2} and isostructural FeO_{2}H_{0.5} is ferric (Fe^{3+}), and oxygen has a formal valence less than 2. Reduction of oxygen valence from 2, common for oxides, down to 1.5 can be explained by a formation of a localized hole at oxygen sites.
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Submitted on : Saturday, November 20, 2021 - 12:50:49 PM
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PhysRevLett.126.106001.pdf
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E. Koemets, I. Leonov, M. Bykov, E. Bykova, S. Chariton, et al.. Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO 2. Physical Review Letters, American Physical Society, 2021, 126 (10), pp.106001. ⟨10.1103/PhysRevLett.126.106001⟩. ⟨hal-03268215⟩

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