Acta Crystallographica Section B

Structural Science

Volume 62, Part 2 (April 2006)

research papers

Acta Cryst. (2006). B62, 197-204 [ doi:10.1107/S0108768105039212 ]

Description of Ba_1 + xNi_xRh_1 - xO₃ with x = 0.1170 (5) in superspace: modulated composite versus modulated-layer structure

A. Schönleber, F. J. Zúñiga, J. M. Perez-Mato, J. Darriet and H.-C. zur Loye

Abstract: The structure of the compound Ba_1 + xNi_xRh_1 - xO3 [x = 0.1170 (5)] has been analyzed at room temperature within the (3 + 1)-dimensional superspace approach using single-crystal X-ray diffraction data. Two different models are presented, the compound is refined as modulated composite as well as modulated-layer structure. In both models discontinuous atomic domains are applied to describe the structural modulations. While the first approach stresses the pseudo-one-dimensional constitution, the latter highlights the layered character of these structures.

Keywords: perovskite-related compounds; discontinuous atomic domains; superspace formalism.


	Structure factor file (CIF format) (52.4 kbytes) [ doi:10.1107/S0108768105039212/ck5013modulated_compositesup2.hkl ] Contains datablock modulated_composite

	Structure factor file (CIF format) (55.5 kbytes) [ doi:10.1107/S0108768105039212/ck5013modulated_layersup3.hkl ] Contains datablock modulated_layer

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