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Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2
Univ Bayreuth, Germany; Univ Montpellier, France.
Inst Met Phys, Russia; NUST MISIS, Russia; Ural Fed Univ, Russia.
Univ Bayreuth, Germany.
Univ Bayreuth, Germany; Carnegie Inst Sci, DC 20015 USA.
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2021 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 126, no 10, article id 106001Article in journal (Refereed) Published
Abstract [en]

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 FeO2. Here, based on the results of in situ single-crystal x-ray diffraction, Mossbauer 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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2021. Vol. 126, no 10, article id 106001
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-176489DOI: 10.1103/PhysRevLett.126.106001ISI: 000652824700016PubMedID: 33784165OAI: oai:DiVA.org:liu-176489DiVA, id: diva2:1566592
Note

Funding Agencies|Federal Ministry of Education and Research, Germany (BMBF)Federal Ministry of Education & Research (BMBF) [05K19WC1]; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG) [DU 954-11/1, DU 393-9/2, DU 393-13/1]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMat-LiU) [2009 00971]; Russian Science FoundationRussian Science Foundation (RSF) [18-12-00492]; Ministry of Science and Higher Education of the Russian Federation of the NUST "MISIS" [K2-2019-001, 211]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Government Strategic Research Areas; SeRCAgency for Science Technology & Research (ASTAR); Swedish Research Council (VR)Swedish Research Council [2019-05600]

Available from: 2021-06-15 Created: 2021-06-15 Last updated: 2024-01-08

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