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Journal of Structural Chemistry

2010 year, number 6

crystal structure-property relationship as A factor in the refinement of structUral physical data

Keywords: noncentrosymmetric crystals, phosphates, structure, microstructure, nonlinear optical properties
Pages: 1155-1160


On the example of noncentrosymmetric (NCS) crystals of phosphates, the composition-structure-property relationship is systematized, and a set of phosphate structures is plotted on the plane of oxide bond lengths. This set is shown to be located in 12 subregions of the rosette formed of three ellipses of acentricity containing the crystals with different structures and nonlinear optical properties. One-to-one correspondence between the structure and the set of NCS properties of crystals makes it possible to more reliably determine their structural physical data.