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Structural changes in YBa 2 Cu 3 O 7− δ   resulting from alloying with Au, Co, Fe and Ga are studied theoretically. A bond model for the various interatomic interactions yields results indicating that the tetragonal phase seemingly observed by X-ray diffraction experiments for YBa 2 (Cu 1− x  M  x  ) 3 O 7  (M = Co, Fe; x  &gt; 0.03) consists of differently oriented orthorhombic domains. Doping with Co, Fe, Ga causes local oxygen redistribution, domain formation and uptake of excess oxygen, whereas Au impurities induce changes of the Cu(1)–O bond lengths. A generalized mean field model including short range atomic correlations is used to investigate the effect of temperature on the ordering of oxygen atoms in the doped Cu(1) basal plane. The calculated phase diagram suggests that the macroscopically tetragonal phase observed for  x  &gt; 0.03 and  y  ≃ 0 transforms at temperatures  T  &lt; 800 K into an orthorhombic phase if the oxygen content in YBa 2 (Cu 1− x  M  x  ) 3 O 7− y  , is reduced.

Oxygen content and ordering in YBa 2 (Cu 1− x M x ) 3 O 7− y (M = Au, Fe, Ga)