Work

The Devil Is in the Details: Pitfalls and Ambiguities in the Analysis of X-ray Powder Diffraction Data of 2D Covalent Organic Frameworks

Year: 2024

Type: article

Abstract: X-ray powder diffraction (XRPD) data of covalent organic frameworks (COFs) seem to be simple and apparently do not contain a lot of structural information, as these patterns usually do not show more than 3-5 distinguishable Bragg peaks. As COFs are inherently complex materials exhibiting a variety of disorder phenomena like stacking faults, layer curving, or disordered solvent molecules populating the pores, the interpretation of XRPD patterns is far from being trivial. Here we emphasize the critical need for precision and caution in XRPD data acquisition, refinement, and interpretation to avoid common pitfalls and overinterpretations in data analysis. This perspective serves as a comprehensive guide, educating the community on the nuances of refinement processes necessary for advancing COF research with clarity and accuracy.

Source: JACS Au

DOI: 10.1021/jacsau.4c00979

Authors: Samuel Van Gele, Sebastian Bette, Bettina V. Lotsch

Institutions: Max Planck Institute for Solid State Research, Ludwig-Maximilians-Universität München

Language: English

Topic: Covalent Organic Framework Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,500

Funders: Deutsche Forschungsgemeinschaft, Max-Planck-Gesellschaft, Center for NanoScience, Ludwig-Maximilians-Universität München, H2020 European Research Council