期刊
CRYSTAL GROWTH & DESIGN
卷 13, 期 8, 页码 3514-3521出版社
AMER CHEMICAL SOC
DOI: 10.1021/cg4004774
关键词
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资金
- National Key Basic Research Program of China [2012CB626803]
- National Natural Science Foundation of China [21201176, U1129301, 51172277, 21101168, 11104344]
- Main Direction Program of Knowledge Innovation of Chinese Academy of Sciences [KJCX2-EW-H03-03]
- One Hundred Talents Project Foundation Program of Chinese Academy of Sciences, Major Program of Xinjiang Uygur Autonomous Region of China [201130111]
- High Technology Research and Development Program of Xinjiang Uygur Autonomous Region of China [201116143, 201315103]
Two similarly stoichiometric borate halides, NaBa4(AlB4O9)(2)Br-3 and NaBa4(B5O9)(2)F2Cl, 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)(2)Br-3 is noncentrosymmetric and crystallizes in polar space group P4(2)nm, while NaBa4(B5O9)(2)F2Cl is centrosymmetric and crystallizes in monoclinic space group P2(1)/n. Powder second-harmonic generation (SHG) measurements reveal that NaBa4(AlB4O9)(2)Br-3 has an optical non-linearity comparable to that of KH2PO4 (ICDP) 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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