碱土金属
碘酸盐
带隙
热液循环
结晶学
化学
空间组
晶体结构
无机化学
材料科学
衍射
X射线晶体学
碱金属
光学
物理
碘化物
光电子学
有机化学
地质学
地震学
作者
Xueying Zhang,Xiaohan Zhang,Bing‐Ping Yang,Jiang‐Gao Mao
出处
期刊:Dalton Transactions
[The Royal Society of Chemistry]
日期:2023-01-01
卷期号:52 (14): 4423-4428
摘要
A new alkaline earth-rare earth iodate, Ba2Ce(IO3)8(H2O), has been synthesised by a hydrothermal method and its structure has been determined by single-crystal X-ray diffraction. Ba2Ce(IO3)8(H2O) crystallises in the polar space group Pna21 (No. 33) with unit cell parameters of a = 15.5042(5) Å, b = 7.8841(3) Å, c = 19.5359(8) Å, V = 2388.00(15) Å3, and Z = 4. The structure of Ba2Ce(IO3)8(H2O) is characterised by zero-dimensional (0D) [Ce(IO3)8(H2O)]4- units separated by Ba2+ cations. Large crystals of Ba2Ce(IO3)8(H2O) with dimensions of a few millimetres have been grown. The UV-vis-NIR transmission spectroscopy measurements of the compound showed that it has a short wavelength absorption edge at 381 nm. Ba2Ce(IO3)8(H2O) exhibits a relatively weak second-harmonic-generation (SHG) response, about 0.2 times that of KDP, which is mainly due to the fact that the polarisation effects of the IO3 groups in the structure largely cancel each other out. The relationships between the structure and the physical properties of Ba2Ce(IO3)8(H2O) have also been calculated theoretically. Ba2Ce(IO3)8(H2O) has a band gap of 2.44 eV, which is determined by the Ce-O and I-O interactions and is larger than those of many simple metal iodates. The introduction of alkaline earth metals favours an increase in band gap. Our work shows that the SHG and birefringence properties are closely related to the arrangement of the functional groups in the compounds.
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