view article
Figure 6
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 a spinel crystal structure (coloured light blue in the left of the figure with Mg in the centre). 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 values are highlighted. More extensive views of the PDF fits, including the calculated Rwp values, can be seen in Section D in the supporting information. Atoms different from W, Fe, Mo, Al or O have been omitted for clarity.

Journal logoFOUNDATIONS
ADVANCES
ISSN: 2053-2733
Volume 80| Part 2| March 2024| Pages 213-220
https://doi.org/10.1107/S2053273324001116
Follow Acta Cryst. A
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS