Abstract
The superstructure of ordered oxygen atoms in a single domain of YBa2Cu3O6.35 has been determined by X-ray diffraction. The 45o rotated superstructure cell is orthorhombic—spacegroup Pbam, lattice constants\(2\sqrt 2 a \times \sqrt 2 a \times c\), witha=3.8652(3) Å,c=11.815(2)Å the dimensions of the fundamental tetragonal cell. The arrangement of the oxygen atoms in the basal plane minimizes their electrostatic repulsion by avoiding near and next-near neighbors. There are displacements of copper atoms of 0.13 Å in the Cu(1) plane and 0.06 Å in the Cu(2) plane. Only 12% of the oxygen atoms in the basal plane contribute to the superstructure.
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Zeiske, T., Hohlwein, D., Sonntag, R. et al. X-ray superstructure determination of ordered oxygen and Cu-displacements in a single domain of YBa2Cu3O6.35 . Z. Physik B - Condensed Matter 86, 11–15 (1992). https://doi.org/10.1007/BF01323540
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DOI: https://doi.org/10.1007/BF01323540