Published in

International Union of Crystallography, Journal of Applied Crystallography, 3(54), p. 759-767, 2021

DOI: 10.1107/s1600576721002843

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Detailed total scattering analysis of disorder in ZIF-8

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.