Incommensurately modulated structure of Zn4Si2O7(OH)2·H2O at high pressure

Abstract

Refinement of the hemimorphite crystal structure using single-crystal synchrotron X-ray diffraction data collected at high pressure revealed a structural phase transition into an incommensurately modulated structure, accompanied by the appearance of satellite reflections.

High-resolution single-crystal X-ray diffraction experiments on Zn₄Si₂O₇(OH)₂·H₂O hemimorphite were conducted at high pressure using diamond anvil cells at several different synchrotron facilities (ESRF, Elettra, DESY). Experimental data confirmed the existence of a previously reported phase transition and revealed the exact nature of the incommensurate modulation. We report the incommensurately modulated structure described in the (3+1)D space group Pnn2(0, β, 0)000. We have determined the modulation mechanism, which involves the fluctuation of atoms between two main positions, occurring mainly along the [100] direction, perpendicular to the modulation vector. Moreover, our results reveal that the phase transition occurs at lower pressure than previously reported.