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Crystal structure of stoichiometric YBa2Fe3O8
Pavel Karen1, Emmanuelle Suard, François Fauth
1University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. pavel.karen@kjemi.uio.no
Stoichiometric YBa2Fe3O8 exhibits residual oxygen disorder, impacting iron accommodation and magnetic ordering. This study details the cooperative magnetic order symmetry and iron site magnetic moments.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Crystallography
Background:
- The oxygen-nonstoichiometry locus in YBa2Fe3O(8+w) is sensitive to the sign of w.
- Understanding the stoichiometric point (w=0) is crucial for characterizing this material's properties.
Purpose of the Study:
- To investigate the oxygen disorder at the w=0 singularity in YBa2Fe3O8.
- To determine the symmetry and characteristics of the cooperative magnetic order.
Main Methods:
- Rietveld refinement using combined high-resolution, high-intensity neutron and synchrotron X-ray diffraction data.
- Analysis of room-temperature diffraction data for stoichiometric YBa2Fe3O8.
Main Results:
- A residual oxygen disorder of 0.03 vacancy/interstitials per formula was identified.
- Anisotropy in thermal displacements of oxygen neighbors was observed, aiding trivalent iron accommodation.
- The cooperative magnetic order exhibits Ib'am symmetry with equal and opposite magnetic moments (4.07 micro(B)) at the two iron sites.
Conclusions:
- The identified oxygen disorder is distinct from thermally induced Frenkel disorder.
- The magnetic structure and iron site properties are well-defined at the stoichiometric point.
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