Acta Crystallographica Section B

Structural Science

Volume 64, Part 4 (August 2008)

research papers

Acta Cryst. (2008). B64, 405-416 [ doi:10.1107/S0108768108012317 ]

Incommensurate structure of InAl_1 - xTi_xO_3 + x/2 [x = 0.701 (1)]: comparison between modulated and composite models

P. J. Bereciartua, F. J. Zuñiga and T. Breczewski

Abstract: The structure of the monoclinic phase of the compound InAl_1 - xTi_xO_3 + x/2 with x = 0.701 (1) has been analyzed within the (3 + 1)-dimensional superspace formalism. Two different models were refined describing the structure as an incommensurate modulated layer and modulated composite, respectively. Both models include the same composition-structure relation. In the composite approach it is derived from the mismatching between the two subsystems. In the incommensurate modulated system, it is derived from a closeness condition between O atomic domains. The distribution and coordination of the cations is discussed and compared with previously proposed models for similar compounds.

Keywords: incommensurate structure; modulated structure; composite model; superspace formalism.


	Structure factor file (CIF format) (88.6 kbytes) [ doi:10.1107/S0108768108012317/ck5031Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (88.5 kbytes) [ doi:10.1107/S0108768108012317/ck5031IIsup3.hkl ] Contains datablock II

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