Synthesis, crystal structure, spectrum properties, and electronic structure of a novel non-centrosymmetric borate, BiCd₃(AlO)₃(BO₃)₄

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• 作者：Xuean Chen ; Hui Yin ; Xinan Chang ; Hegui Zang ; Weiqiang Xiao
• 关键词：BiCd₃(AlO)₃(BO₃)₄ ; Borate ; Crystal structure ; Band structure
• 刊名：Journal of Solid State Chemistry
• 出版年：2010
• 出版时间：December 2010
• 年：2010
• 卷：183
• 期：12
• 页码：2910-2916
• 全文大小：351 K

文摘

A novel non-centrosymmetric borate, BiCd₃(AlO)₃(BO₃)₄, has been prepared by solid state reaction methods below 750 °C. Single-crystal XRD analysis showed that it crystallizes in the hexagonal group P6₃ with a=10.3919(15) Å, c=5.7215(11) Å, Z=2. In its structure, AlO₆ octahedra share edges to form 1D chains that are bridged by BO₃ groups through sharing O atoms to form the 3D framework. The 3D framework affords two kinds of channels that are occupied by Bi³⁺/Cd²⁺ atoms only or by Bi³⁺/Cd²⁺ atoms together with BO₃ groups. The IR spectrum further confirmed the presence of BO₃ groups. Second-harmonic-generation measurements displayed a response of about 0.5×KDP (KH₂PO₄). UV–vis diffuse reflectance spectrum showed a band gap of about 3.19 eV. Solid-state fluorescence spectrum exhibited the maximum emission peak at around 390.6 nm. Band structure calculations indicated that it is an indirect semiconductor.