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New advances in zeolite structure analysis

机译:沸石结构分析的新进展

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摘要

Although methodology for determining the crystal structures of polycrystalline materials has developed rapidly in recent years, zeolites continue to offer a challenge to these methods. The zeolite-specific program Focus, which can be viewed as an intelligent automated modelbuilding procedure, has been particular successful, but it has its limits. An alternative approach, based on the single-crystal charge-flipping algorithm and adapted to accommodate powder diffraction data (pCF), was also shown to work well in tests on known zeolite structures. To address the more complex structures (e.g. with more than 12 topologically distinct T-atoms), however, more information is needed. High-resolution transmission electron microscopy (HRTEM) images are an excellent source of such information. By combining powder diffraction and electron microscopy data in a single program, the structure of TNU-9 has been solved using Focus and the structure of IM-5 using pCF. Both zeolite structures have 24 topologically distinct T-atoms in the asymmetric unit. Details of the methods and of the structure solutions are given.
机译:尽管近年来,用于确定多晶材料的晶体结构的方法已经迅速发展,但是沸石仍然对这些方法提出了挑战。特定于沸石的程序Focus可被视为一种智能的自动建模程序,该程序特别成功,但有其局限性。还显示了一种基于单晶电荷翻转算法并适合于容纳粉末衍射数据(pCF)的替代方法,该方法在已知沸石结构的测试中效果很好。然而,为了解决更复杂的结构(例如具有超过12个拓扑上不同的T原子),需要更多的信息。高分辨率透射电子显微镜(HRTEM)图像是此类信息的绝佳来源。通过在单个程序中结合粉末衍射和电子显微镜数据,已经使用Focus解决了TNU-9的结构,并使用了pCF解决了IM-5的结构。两种沸石结构在不对称单元中均具有24个拓扑不同的T原子。给出了方法和结构解决方案的详细信息。

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