ChemInform Abstract: Synthesis, Crystal Structure, Spectrum Properties, and Electronic Structure of a Novel Non-Centrosymmetric Borate, BiCd3(AlO)3(BO3)4.

✍ Scribed by Xuean Chen; Hui Yin; Xinan Chang; Hegui Zang; Weiqiang Xiao

• Publisher: John Wiley and Sons
• Year: 2011
• Weight: 23 KB
• Volume: 42
• Category: Article
• ISSN: 0931-7597
• DOI: 10.1002/chin.201112016

✦ Synopsis

Synthesis, Crystal Structure, Spectrum Properties, and Electronic Structure of a Novel Non-Centrosymmetric Borate, BiCd3(AlO)3(BO3)4. -The new title compound is synthesized by solid state reaction of Bi2O3, CdO, Al(OH)3, and B2O3 in a molar ratio of 1:2:2:2 (Au crucible, 600 °C, 4 weeks). BiCd3(AlO)3(BO3)4 crystallizes in the hexagonal space group P63 with Z = 2 (single crystal XRD). The compound exhibits a three-dimensional network formed by linkage of chains of edge-sharing AlO 6 octahedra via bridging BO3 groups. There are two types of channels occupied by Bi 3+ /Cd 2+ ions only or by Bi 3+ /Cd 2+ ions together with BO3 groups. Second harmonic generation measurements show a response of about 0.5 times that of KH2PO4. UV/VIS diffuse reflectance and fluorescence spectroscopy reveal an optical band gap of 3.19 eV and a broad emission band in the solid state at around 391 nm upon photoexcitation at 300 nm. DFT based band structure calculations indicate that the title compound is an indirect semiconductor. -(CHEN*, X.;