We report the existence in NaLa(SO)·HO of a displacive phase transition under 200 K from the nonpolar 321 to the polar 3 space group. This phase transition was predicted by density functional theory based calculations and experimentally confirmed from infrared spectroscopy and X-ray diffraction. The polar irreducible representation is the primary order parameter. The structural water and hydrogen bonding are the mechanism driving the phase transition. The piezoelectric properties of this new 3 phase have been investigated by first principles based calculations. The highest piezoelectric-strain constants in the zero Kelvin limit are predicted for the d and d elements with values about 3.4 pC N. This compound could be interesting as piezoelectric actuator for cryogenic applications.
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