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本文研究了E·M.Flanigen等在“Silicalite;A New Hydrophobic Crystalline Silica Molecular Siere”一文中所发表的关于硅沸石晶体结构的数据。利用其原子座标参数计算了结构中Si—O四面体及硅五元环等结构参数。发现了Si—O键长,键角及O—O间距和Si—Si间距存在一些不合理的地方。分析其原因可能是赖以收集衍射强度的晶体是双晶,晶体也比较小,因而导致实验数据的不够准确。因此,我们认为文中所公布的原子座标参数是粗糙的,由此计算的通道的开口直径等结果是不够准确的。
In this paper, the data about the crystalline structure of silicalite by E · M.Flanigen et al in “Silicalite; A New Hydrophobic Crystalline Silica Molecular Siere” was studied. The structural parameters of Si-O tetrahedron and silicon five-membered ring in the structure were calculated using the atomic coordinate parameters. Found that Si-O bond length, bond angle and O-O spacing and Si-Si spacing there are some unreasonable place. Analysis of the reason may be based on the diffraction intensity of the crystal is collected twins, the crystal is relatively small, resulting in experimental data is not accurate enough. Therefore, we consider that the published atomic coordinate parameters are rough, and the calculated opening diameter of the channel is not accurate enough.