Variation of large-scale regularity in modulated structures of Ca2CoSi2O7 studied by a simulation method

The period of two-dimensional modulation in Ca2CoSi2O7 varies with temperature (q = 0.285-1/3). The change in the modulated structure with the variation of q has been clarified by the construction of the structures using various q values and the modulation amplitudes determined at 293 K [q = 0.2913 (1), tetragonal]. The features of the modulated structures are characterized by the formation of CaO6 polyhedra and the variable distribution of bundles along the c-axis, composed of four arrays of CaO6 polyhedra and an array of CoO4 tetrahedra. The formation of octagonal arrangements of the bundles is a typical feature of the structures in the incommensurate phase. Large-scale regularities with sizes much larger than the modulation wavelength are also formed in the structures.