%0 Generic %A Han, Shujuan %A Wang, Ying %A Pan, Shilie %A Dong, Xiaoyu %A Wu, Hongping %A Han, Jian %A Yang, Yun %A Yu, Hongwei %A Bai, Chunyan %D 2014 %T Noncentrosymmetric versus Centrosymmetric: Influence of the Na+ Substitution on Structural Transition and Second-Harmonic Generation Property %U https://acs.figshare.com/articles/dataset/Noncentrosymmetric_versus_Centrosymmetric_Influence_of_the_Na_sup_sup_Substitution_on_Structural_Transition_and_Second_Harmonic_Generation_Property/2310088 %R 10.1021/cg4019103.s007 %2 https://ndownloader.figshare.com/files/3947719 %K space group R 3m %K space group Pnma %K Na %K KDP %K SHG response decreases %K CS %K crystal structure %K concentration %K ion %K NCS %X A series of K3–xNax­B6O10Br (0.5 ≤ x ≤ 1.2) polycrystalline samples have been synthesized by the standard solid-state reaction method. Four stoichiometric crystals K3–xNax­B6O10Br (x = 0.13, 0.67, 1.30, 2.20) have been successfully grown from the high-temperature solution, and the crystal structures were determined by single-crystal X-ray diffraction. Interestingly, the Na+ concentration plays a profound role to influence the crystal structure. Up to about 23% (x = 0.7) K+ ions can be substituted by Na+ ions with the same noncentrosymmetric (NCS) crystal structure of K3­B6O10Br (space group R3m) being retained, while a higher Na concentration would lead to it crystallizing in the centrosymmetric (CS) space group Pnma. Meanwhile, the second-harmonic generation (SHG) response of K3–xNax­B6O10Br (x ≤ 0.7) is about 2.8 times that of KDP, while the SHG response decreases sharply when x > 0.7 (the SHG response is zero at x = 1.3). After careful structural analysis, we believe that the different Br-M (M = K/Na, K, or Na) lattices, which are influenced by the coordination environments of the cations, are responsible for the structural changes from NCS to CS. %I ACS Publications