Аннотация:On the basis of crystal chemical analysis and modeling KDP structure, the mechanism of incorporation of bivalent ions (Ni2+, Co2+, Fe2+, Mn2+) of radii 0.75 Å < r < 1.1 Å and trivalent ions (Al3+, Fe3+, Mn3+, Y3+, La3+) in KDP crystals is analyzed. For the considered bivalent (Me2+) and trivalent (Me3+) impurity ions, formation of two types of defect centers is revealed: isolated centers formed by trivalent impurity ions and Ni2+ ions; chains of bivalent impurity ions, oriented at an angle of 60° - 70° or even more to the [001] direction. The formation energy of Me2+ centers is much greater than that of Me3+ centers. This fact and crystal chemical analysis of structure deformations confirm stronger lattice strains generated by Me2+ ions in KDP structure. The different influence of Me2+ and Me3+ ions on surface morphology of KDP faces is presented. The effect of Me3+ ions is supposed to be due to the adsorption while the influence of Me2+ ions depend mainly on their incorporation in crystal structure (structural mechanism of impurity influence).