Abstract
Correlations in the atomic motions can significantly change the interpretation of thermal effects in structural data. Including correlations of the stretching of the Zr-O bond with transverse O vibrations in the W-O-Zr linkage, in ZrW2O8, can explain the apparent discrepancy between a small σW–Zr2 in EXAFS data and a large O thermal parameter U2. This work also shows that in some cases a small value of σ2 does not always mean that the vibration frequency is high.
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