Abstract
The structure of Ba1.1064CoO3 has been solved in the (3+1)-dimensional formalism. The structure is described as a modulated chain composite with two subsystems, [CoO3] and [Ba], respectively. The superspace group is R-3m(00γ)0s with a=9.8842(20) Å, c=2.4785(12) Å, and q=0.5532(4) c* (Z=3). A saw-tooth function was used to model both the occupational and displacive modulations. Each atomic saw-tooth function is defined by its center ○4 along the fourth dimension, its width (Δ), and the maximum amplitude of the displacive modulation (δ). The paper describes how, as a first approximation, the columns (CoO3) can be mainly described by a single free parameter, based on the height difference of the trigonal prisms and octahedra that constitute the transition metal chains. As a result, this superspace formalism requires only a small number of variables to be refined, compared to the conventional superstructure description.
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