Hi,
This is Dr. Nithya Ravindran from India. I am using GSAS II to extract
structural information of double perovskites and I have a couple of doubts to
be clarified. They are listed below:
1. After a few iterations of refinement, a stable wR on 1399 observations
15.572% is obtained. Not able to refine further to reduce this value. Visual
inspection of the plot of experimental and computed powder diffraction profile
agrees well. Can this value be considered acceptable to rely on structural
parameters? We get Chi2 value very high (as high as 3213.91) and GOF 1.53; and
RF AND RF2 4.958% AND 9.369% respectively on 12 reflections. If not, what
should be the minimum value of wR for a good fit?
2. in two of the ruthenium and cobalt based double perovskites, Ru and Co exist
in +5 and +4 oxidation states respectively. Unable to select these ions as they
are not included in the program. Please clarify.
Thank you,
With warm regards,
Nithya
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