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Download Hi-Res ImageDownload to MS-PowerPointCite This:Crystal Growth & Design 2014, 14, 4, 1794-1801
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Noncentrosymmetric versus Centrosymmetric: Influence of the Na+ Substitution on Structural Transition and Second-Harmonic Generation Property

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† Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China
‡ University of Chinese Academy of Sciences, Beijing 100049, China
*E-mail: [email protected]. Tel: (86)-991-3674558. Fax: (86)-991-3838957.
Cite this: Cryst. Growth Des. 2014, 14, 4, 1794–1801
Publication Date (Web):March 13, 2014
https://doi.org/10.1021/cg4019103
Copyright © 2014 American Chemical Society
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Abstract

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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.

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CIF files, solid-state synthesis, the selected bond distances and angles, figures of crystal, XRD, coordination environment of the cations, the Br-M lattices of the crystals, the lattice parameters of K3–xNaxB6O10Br (0.5 ≤ x ≤ 1.20), the powder XRD patterns of K3–xNaxB6O10Br (x = 0.13, 0.67, 1.3, 2.2) compounds before and after melting, infrared spectra, and UV–vis–IR diffuse reflectance spectra are shown in the Supporting Information. This material is available free of charge via the Internet at http://pubs.acs.org.

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