This work investigates the X-ray scattering signatures of disorder in the zeolitic imidazolate framework ZIF-8. Two layer disorder models are examined in reciprocal space and compared with conventional Rietveld analysis. Stacking faults along the [001] direction of the cubic lattice are in poor agreement with experimental powder diffraction data, consistent with previously reported density functional theory studies showing that these defects are energetically unfavorable compared with amorphization. Meanwhile, fluctuation of layer position along the [110] direction of the cubic lattice shows a significant agreement with experimental data. This result is interpreted analogously to an anisotropic strain mechanism, suggesting links between elastic anisotropy and crystallographic imperfections found in metal–organic framework materials. In direct space, it is demonstrated that models accounting for the static position disorder amongst the linker and metal sublattices are required to fit the experimental pair distribution function data.

中文翻译：

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ZIF-8 中无序的详细全散射分析

这项工作研究了沸石咪唑酯骨架 ZIF-8 中无序的 X 射线散射特征。在倒数空间中检查两层无序模型，并与传统的 Rietveld 分析进行比较。沿立方晶格 [001] 方向的堆垛层错与实验粉末衍射数据不一致，与先前报道的密度泛函理论研究一致，表明这些缺陷与非晶化相比在能量上不利。同时，沿立方晶格[110]方向的层位置波动与实验数据显示出显着一致。该结果类似于各向异性应变机制，表明弹性各向异性与金属有机骨架材料中发现的晶体缺陷之间存在联系。