Dear all rietvelders,
Can I obtain negative value of Beta isotropic?
I have obtained good value of refinements with negative value of Beta
isotropic. Is that possible? I mean, the Beta isotropic depend of
quadratic displacement of the atom.
Thanks a lot for your help,
Mario Macías
UIS,
Dear Mario,
Negative isotropic displacement parameters are physically meaningless and are
indicative of problems in either the model or the data (or both).
Possible reasons:
low sensitivity of refinement to displacement parameters due to insufficient
data quality;
incorrect refinement of peak
