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We report on the influence of the barium content on the modulation amplitude in Sr  x  Ba 1– x  Nb 2 O 6  compounds by comparing Sr 0.61 Ba 0.39 Nb 2 O 6  (SBN61) and Sr 0.34 Ba 0.66 Nb 2 O 6  (SBN34). Our single crystal neutron diffraction results demonstrate that the amplitude of the positional modulation of the NbO 6  octahedra is reduced with increasing barium content, indicating that the origin of the modulation is the partial occupation of the pentagonal channels by Sr and Ba atoms. By increasing the Sr content the bigger Ba atoms are replaced by the smaller Sr atoms, which leads to a larger deformation of the surrounding lattice and hence to a larger modulation amplitude. The more homogeneous the filling of these channels with one atomic type (Ba) the lower the modulation amplitude. Our results also show that the structure can be described with a two-dimensional incommensurate harmonic modulation. No second order modulation has been observed, both by single crystal diffraction measurements and q-scans. The positional modulation of the Nb atoms is much smaller than that of the oxygen atoms, such that the modulation can be seen as a rotational modulation of almost rigid NbO 6 -octahedra.

zeitschrift für kristallographie - crystalline materials 

Reducing the positional modulation of NbO 6 -octahedra in Sr  x  Ba 1– x  Nb 2 O 6  by increasing the barium content: A single crystal neutron diffraction study at ambient temperature for  x  = 0.61 and  x  = 0.34