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Letters to Nature
Nature 327, 310 - 312 (28 May 1987); doi:10.1038/327310a0

Structure and crystal chemistry of the high-Tc superconductor YBa2Cu3O7−x

W. I. F. David*, W. T. A. Harrison*, J. M. F. Gunn*, O. Moze*, A. K. Soper*, P. Day, J. D. Jorgensen, D. G. Hinks, M. A. Beno, L. Soderholm, D. W. Capone II, I. K. Schuller, C. U. Segre§, K. Zhang§ & J. D. Grace

* Neutron Division, Rutherford Appleton Laboratory, Chilton, Didcot OXll OQX, UK
Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, UK
Argonne National Laboratory, Argonne, Illinois 60439, USA
§ Illinois Institute of Technology, Chicago, Illinois 60616, USA
Western Michigan University, Kalamazoo, Michigan 49008, USA
Present address: Istituto MASPEC del CNR, Via Chiavari 18/A, Parma 43100, Italy.

Materials within the phase diagram Y2O3–BaO–CuO have recently generated great interest because of the observation of superconductivity with a critical temperature (Tc) of 90 K1,2; the current consensus is that YBa2Cu3O7−x (x 0.2) is the superconducting phase (see, for example ref. 3). Hazen et al.4 concluded, from a single-crystal X-ray diffraction experiment, that its structure is based on the corner-linked octahedral perovskite structure: the tetragonal unit cell (space group P&4bar;m2) arises from a tripling of the c-axis resulting from the ordering of yttrium and barium cations and associated oxygen defects. Here we present high-resolution neutron powder diffraction data for this phase with x = 0.15(7). Our results agree with ref. 4 with respect to cation positions, but the location of one set of oxygen defects is substantially different and necessitates the lowering of lattice symmetry from tetragonal to orthorhombic (space group Pmmm), in agreement with separate findings5–8. In contrast to the 35-K superconductor, La1.85Ba0.15CuO4, the corner-linked CuO4 planar groups are connected not only as sheets in the a–b plane but also as chains parallel to the ft-axis. The average copper valence is 2.23 (5). From bond valence arguments we infer that the Cu2+ and Cu3+ ions preferentially occupy square pyramidal and square planar sites respectively. Crystal chemical considerations suggest that these structural features may be involved in the superconducting mechanism.

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