Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/103005
Title: Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2
Authors: Koemets, E.
Leonov, I.
Bykov, M.
Bykova, E.
Chariton, S.
Aprilis, G.
Fedotenko, T.
Clément, S.
Rouquette, J.
Haines, J.
Cerantola, V.
Glazyrin, K.
McCammon, C.
Prakapenka, V. B.
Hanfland, M.
Liermann, H. -P.
Svitlyk, V.
Torchio, R.
Rosa, A. D.
Irifune, T.
Ponomareva, A. V.
Abrikosov, I. A.
Dubrovinskaia, N.
Dubrovinsky, L.
Issue Date: 2021
Publisher: American Physical Society
Citation: Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2 / E. Koemets, I. Leonov, M. Bykov, et al. — DOI 10.1103/PhysRevLett.126.106001 // Physical Review Letters. — 2021. — Vol. 126. — Iss. 10. — 106001.
Abstract: Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides, resulting in numerous compounds forming homologous series nFeOmFe2O3 and the appearance of FeO2. 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 FeO2 and isostructural FeO2H0.5 is ferric (Fe3+), 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. © 2021 American Physical Society.
Keywords: CHEMICAL BONDS
DENSITY FUNCTIONAL THEORY
IRON METALLOGRAPHY
MEAN FIELD THEORY
OXYGEN
SINGLE CRYSTALS
X RAY ABSORPTION SPECTROSCOPY
COMPLEX NATURE
DYNAMICAL MEAN-FIELD THEORY
EXTREME PRESSURE
FORMAL VALENCES
HOMOLOGOUS SERIES
LOCALIZED HOLES
REDUCTION OF OXYGEN
SINGLE CRYSTAL X-RAY DIFFRACTION
IRON OXIDES
URI: http://hdl.handle.net/10995/103005
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85103096040
PURE ID: 21179680
df69be6e-b873-41ef-a571-993302757360
ISSN: 319007
DOI: 10.1103/PhysRevLett.126.106001
metadata.dc.description.sponsorship: We acknowledge the Deutsches Elektronen-Synchrotron (DESY, PETRA III), the European Synchrotron Radiation Facility (ESRF), and the Advance Photon Source (APS) for provision of beamtime. N. D. and L. D. thank the Federal Ministry of Education and Research, Germany (BMBF, Grant No. 05K19WC1) and the Deutsche Forschungsgemeinschaft (DFG Projects No. DU 954–11/1, No. DU 393–9/2, and No. DU 393–13/1) for financial support. N. D. and I. A. A. thank the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971). Electronic structure calculations were supported by the Russian Science Foundation (Project No. 18-12-00492). Theoretical analysis of chemical bonding was supported by the Ministry of Science and Higher Education of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2019-001) implemented by a governmental decree, No. 211. Support from the Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant No. KAW-2018.0194), the Swedish Government Strategic Research Areas and SeRC, and the Swedish Research Council (VR) Grant No. 2019-05600 is gratefully acknowledged.
RSCF project card: 18-12-00492
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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