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Figure 7
An illustration of how ClusterFinder is used to screen the ICSD for the correct starting model for a simulated PDF obtained from an ɛ-Keggin cluster cut out of an ɛ-Keggin crystal structure (coloured light blue in the left of the figure). For each structure in the ICSD, the ClusterFinder procedure is performed and the atoms are colour coded based on their impact on the fit quality. Afterwards, the ICSD structures are sorted according to their average [\Delta R^i_{\rm wp}] values during the ClusterFinder process. The five candidates with the lowest Rwp value are highlighted. More extensive views of the PDF fits, including the calculated Rwp values, can be seen in Section E in the supporting information. Oxygen atoms are coloured red. Other atoms than W, Fe, Mo, Al or O have been omitted for clarity.

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ISSN: 2053-2733
Volume 80| Part 2| March 2024| Pages 213-220
https://doi.org/10.1107/S2053273324001116
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