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Single crystals of KTiOPO4 (KTP) and NaTiOPO4 (NaTP) show pronounced pyroelectric behaviour. In order to determine the origin of this property on an atomic scale, X-ray diffraction measurements have been carried out at several temperatures between 100 and 600 K. Modelling of the electron density and the evolution of the structure as a function of temperature has enabled the determination of values for the spontaneous polarization of the compounds and the pyroelectric coefficient of KTP, principally due to the alkaline-ion displacements with a value of 2.0 nC cm-2 K-1. Structure modifications, compared with NaTiOPO4, and the calculation of the electrostatic potential explain the anisotropic behaviour of ionic conductivity of KTP single crystals.

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