Detailed total scattering analysis of disorder in ZIF‐8

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.