Neutron Diffraction Study on Orthorhombic YBa_2Cu_3O_<6.74> and Tetragonal YBa_2Cu_3O_<6.05>

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The crystal structures of high T_c (〜90 K) orthorhombic YBa_2Cu_3O_<6.74> and moderate T_c (〜50 K tetragonal YBa_2Cu_3O_<6.05> have been studied by the conventional neutron powder diffraction technique. Single phase powder samples were used. In the orthorhombic phase, the occupancies of the O_1(0 1 /2 0) and the O_4 sites (1/2 0 z), z=0.380(2) are found to be respectively 0.91(3) and 0.92(2). In the tetragonal phase, the occupancies of the O_1(0 1/2 0) and the O_3 sites (0 1/2 z), z=0.383(2) are 0.20(4) and 0.91(2). Some disordering of Ba and Y atoms is suggested in the tetragonal phase.
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1987-07-20