Structure modulations in nonlinear optical (NLO) materials Cs₂TB₄O₉ (T = Ge, Si)

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• 作者：Zhengyang Zhou ; Xiang Xu ; Rao Fei ; Jianggao Mao and Junliang Sun
• 关键词：incommensurate structure ; occupancy modulation ; nonlinear optics ; borates
• 刊名：Acta Crystallographica Section B
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：72
• 期：2
• 页码：194-200
• 全文大小：747K
• ISSN：2052-5206

文摘

Incommensurately modulated borate structures of a new type were studied in detail in the nonlinear optical (NLO) materials Cs₂TB₄O₉ (T = Ge, Si) using single-crystal X-ray diffraction techniques. The structures were solved by the charge-flipping algorithm in the superspace group I2(αβ0)0. The refinement results strongly suggest that the main structure modulation feature of Cs₂TB₄O₉ is the ordering of the O atoms. With these modulated structure models, the unreasonable B—O distances in the average structures were explained as the ordering of BO₄ and BO₃.