Neutron-scattering determination of the structural parameters versus oxygen content of YBa2Cu3O6+x single crystals

H. Casalta, P. Schleger, P. Harris, B. Lebech, N.H. Andersen, R.X. Liang, P. Dosanjh, W.N. Hardy

    Research output: Contribution to journalJournal articleResearch


    The crystal structure of high-quality single crystals of YBa2Cu3O6+x grown in zirconia crucibles was studied systematically versus oxygen concentration by four-circle neutron diffraction at room temperature, The oxygen contents ranged from x = 0.18 (insulating, tetragonal phase) to x = 0.96 (superconducting, orthorhombic phase), In the orthorhombic phase, both twinned and detwinned samples were measured. A detailed discussion is presented of the systematic changes taking place in the atomic positions and Debye-Waller factors as the oxygen content is varied, Some qualitative highlights are that one can identify two distinct regions within the unit cell: the characteristics of the atoms near the CuOx basal plane are essentially driven by the effect of oxygen addition, whereas near the CuO2 bilayer, the trends are more subtle and presumably dominated by charge transfer and bond-distance effects. Also, there is neither an abrupt change of the apical-oxygen position at the orthorhombic to tetragonal transition, nor is there any indication of depletion of the atomic sites except for the chain-site oxygen, The superconducting critical temperatures or Neel temperatures, as well as the existence of oxygen-ordered superstructures are reported.
    Original languageEnglish
    JournalPhysica C: Superconductivity and its Applications
    Issue number3-4
    Pages (from-to)321-330
    Publication statusPublished - 1996


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