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Structure Determination Of Two New Incommensurate Compounds, Ba1+X[(CuXRh1-X)O3], With X = 0.1605 And X = 0.1695, Using A General Method Based On The Superspacegroup Approach, Mirvat Zakhour-Nakhl, John Claridge, Jacques Darriet, Francois Weill, Hans Conrad Zur Loye, Juan Perez-Mato

Hans Conrad zur Loye

The single-crystal structures of two incommensurate compounds, Ba1+x[(CuxRh1-x)O3] with x = 0.1605 and x = 0.1695, were solved by a general method using the superspace group approach. A saw-tooth function was used to model both the occupational and displacive modulations. This approach requires very few refineable parameters and leads to low residuals, R = 0.0370 and R = 0.0330 for x = 0.1605 and x = 0.1695, respectively. The idealized structures of these two compounds consist of [(CuxRh1-x)O3]∞ chains containing groups of five face-shared (RhO6) octahedra separated by (CuO6) trigonal prisms. These chains in turn are separated from each other …