Abstract: The data of the crystal structure of silicalite in "Silicalite: a New Hydrophobic Crystallite Silica Molecular Sieve" published by E. M. Flanigen et al. are discussed. While using the coordinate parameters in calculating the structure parameters of Si-O tetrahedrons and Si five-membered rings etc., the authors have found a number of mistakes in the bond length and bond angle of Si-O and the spacing of O-O and Si-Si which, are probably attributable to the fact that E. M. Flanigen et al. have used a twin and very small crystal in the collection of diffraction intensity, hence the presentation of inaccurate experimental data. Consequently, the authors suppose that the parameters of atomic coordinates published in the same article are only rough figures.

摘要： 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.