%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