A series of K 3−x Na x B 6 O 10 Br (0.5 ≤ x ≤ 1.2) polycrystalline samples have been synthesized by the standard solid-state reaction method. Four stoichiometric crystals K 3−x Na x B 6 O 10 Br (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 K 3 B 6 O 10 Br (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 K 3−x Na x B 6 O 10 Br (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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.