Crystallographic study of tetragonal,superconducting YBa2(Cu0.93Fe0.05)3O7

Single crystal- and powder X-ray diffraction, powder neutron diffraction at room temperature and 3 K, high resolution electron microscopy and electron diffraction were used to study the crystal- and defect-structure of YBa₂(Cu_0.93Fe_0.05)₃O₇. Crystals of this compound are superconducting (T _c 80 K) and appeart to be tetragonal down to at least 3 K. The structure resembles that of the undoped YBa₂Cu₃O₇ phase with the oxygen content being very close to 7.0 and the Fe atoms preferentially occupying the Cu(1) site. A copper deficiency is shown to be present on this site too, leading to the approximate formula YBa₂(Cu_0.97Fe_0.03)₂(Cu_0.86Fe_0.10.04)O₇. High resolution electron microscopy reveals the existence of orthorhombic micro-domains, 20–30 Å in diameter, probably due to short range ordering of oxygen atoms on the O(1) site. In view of these results the structure has to be regarded as being tetragonal only in a statistical sense.