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Effect of Rigid Units on the Symmetry of the Framework: Design and Synthesis of Centrosymmetric NaBa4(B5O9)2F2Cl and Noncentrosymmetric NaBa4(AlB4O9)2Br3

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† Key Laboratory of Functional Materials and Devices for Special Environments, CAS; Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, 40-1 South Beijing Road, Urumqi 830011, China
‡ University of Chinese Academy of Sciences, Beijing 100049, China
*E-mail: [email protected] (S.P.); [email protected] (H.W.).
Cite this: Cryst. Growth Des. 2013, 13, 8, 3514–3521
Publication Date (Web):July 1, 2013
https://doi.org/10.1021/cg4004774
Copyright © 2013 American Chemical Society
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Abstract

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Two similarly stoichiometric borate halides, NaBa4(AlB4O9)2Br3 and NaBa4(B5O9)2F2Cl, have been successfully designed and synthesized, and their structures were determined by single-crystal X-ray diffraction. Their crystal structures feature the [AlB4O9]∞ and [B5O9]∞ networks, respectively. NaBa4(AlB4O9)2Br3 is noncentrosymmetric and crystallizes in polar space group P42nm, while NaBa4(B5O9)2F2Cl is centrosymmetric and crystallizes in monoclinic space group P21/n. Powder second-harmonic generation (SHG) measurements reveal that NaBa4(AlB4O9)2Br3 has an optical nonlinearity comparable to that of KH2PO4 (KDP) and is type I phase-matchable. In addition, infrared and UV–Vis–NIR diffuse reflectance spectroscopy, as well as electronic band structure calculations, were performed on the reported materials.

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