Data for Pair distribution function analysis of structural disorder by nb5+ inclusion in ceria: evidence for enhanced oxygen storage capacity from under-coordinated oxide

Pair distribution function analysis using reverse Monte Carlo refinement reveals that the small pentavalent substituent resides in irregular coordination positions in an average fluorite lattice, displaced away from the ideal cubic coordination towards four oxygens.

This results in under-coordinated oxygen, which explains significantly en-hanced oxygen storage capacity of the materials of relevance to redox catalysis used in energy and environmental applications.<br><br>These files contain: 4 experimental PDFs as 2 column ascii files: x column is radial distance (r in Angtroms) and y column is G(r). 4 experimental Bragg diffraction data sets as 2 column ascii files: x column is time-of-flight (in ms) and y column is detected intensity counts (arbitrary units)