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

详细信息    查看全文

• 作者：Hongwei Yu ; Shilie Pan ; Hongping Wu ; Zhihua Yang ; Lingyun Dong ; Xin Su ; Bingbing Zhang ; Hongyi Li
• 刊名：Crystal Growth & Design
• 出版年：2013
• 出版时间：August 7, 2013
• 年：2013
• 卷：13
• 期：8
• 页码：3514-3521
• 全文大小：447K
• 年卷期：v.13,no.8(August 7, 2013)
• ISSN：1528-7505

文摘

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]_{鈭?/sub> and [B5O9]鈭?/sub> 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鈥揤is鈥揘IR diffuse reflectance spectroscopy, as well as electronic band structure calculations, were performed on the reported materials.}