Quantitative matching of crystal structures to experimental powder diffractograms

The identification and classification of crystal structures is fundamental in materials science, as the crystal structure is an inherent factor of what gives solid materials their properties. Being able to identify the same crystallographic form from unique origins ( e.g. different temperatures, pre...

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Bibliographic Details
Published in:Chemical science (Cambridge) 2023-05, Vol.14 (18), p.4777-4785
Main Authors: Mayo, R. Alex, Marczenko, Katherine M, Johnson, Erin R
Format: Article
Language:English
Subjects:
Chemistry
Crystal structure
Crystallography
Materials science
Organic compounds
Preferred orientation
Single crystals
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Summary:The identification and classification of crystal structures is fundamental in materials science, as the crystal structure is an inherent factor of what gives solid materials their properties. Being able to identify the same crystallographic form from unique origins ( e.g. different temperatures, pressures, or in silico -generated) is a complex challenge. While our previous work has focused on comparison of simulated powder diffractograms from known crystal structures, herein is presented the variable-cell experimental powder difference (VC-xPWDF) method to match collected powder diffractograms of unknown polymorphs to both experimental crystal structures from the Cambridge Structural Database and in silico -generated structures from the Control and Prediction of the Organic Solid State database. The VC-xPWDF method is shown to correctly identify the most similar crystal structure to both moderate and "low" quality experimental powder diffractograms for a set of 7 representative organic compounds. Features of the powder diffractograms that are more challenging for the VC-xPWDF method are discussed ( i.e. preferred orientation), and comparison with the FIDEL method showcases the advantage of VC-xPWDF provided the experimental powder diffractogram can be indexed. The VC-xPWDF method should allow rapid identification of new polymorphs from solid-form screening studies, without requiring single-crystal analysis. The variable-cell experimental powder difference (VC-xPWDF) method allows rapid screening of both experimental and in silico generated crystal structures to identify matches to experimental powder X-ray diffractograms of unknown polymorphs.
ISSN:2041-6520
2041-6539
DOI:10.1039/d3sc00168g