Detailed total scattering analysis of disorder in ZIF-8
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. Furthermore, 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.
- Authors:
-
[1];
[1];
[3]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1783055
- Grant/Contract Number:
- AC05-00OR22725; SC0012577; AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Crystallography (Online)
- Additional Journal Information:
- Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 54; Journal Issue: 3; Journal ID: ISSN 1600-5767
- Publisher:
- International Union of Crystallography
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; metal-organic frameworks; pair distribution function; total scattering; zeolitic imidazolate framework; defects
Citation Formats
Metz, Peter C., Purdy, Stephen C., Ryder, Matthew R., Ganesan, Arvind, Nair, Sankar, and Page, Katharine. Detailed total scattering analysis of disorder in ZIF-8. United States: N. p., 2021.
Web. doi:10.1107/s1600576721002843.
Metz, Peter C., Purdy, Stephen C., Ryder, Matthew R., Ganesan, Arvind, Nair, Sankar, & Page, Katharine. Detailed total scattering analysis of disorder in ZIF-8. United States. https://doi.org/10.1107/s1600576721002843
Metz, Peter C., Purdy, Stephen C., Ryder, Matthew R., Ganesan, Arvind, Nair, Sankar, and Page, Katharine. Tue .
"Detailed total scattering analysis of disorder in ZIF-8". United States. https://doi.org/10.1107/s1600576721002843. https://www.osti.gov/servlets/purl/1783055.
@article{osti_1783055,
title = {Detailed total scattering analysis of disorder in ZIF-8},
author = {Metz, Peter C. and Purdy, Stephen C. and Ryder, Matthew R. and Ganesan, Arvind and Nair, Sankar and Page, Katharine},
abstractNote = {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. Furthermore, 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.},
doi = {10.1107/s1600576721002843},
journal = {Journal of Applied Crystallography (Online)},
number = 3,
volume = 54,
place = {United States},
year = {Tue Apr 27 00:00:00 EDT 2021},
month = {Tue Apr 27 00:00:00 EDT 2021}
}
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