Dear Jin,
Tell us about the parameters used in the analysis, such as step size.
Lucas Bonan Gomes.
Em 14/06/2016 13:32, Peng, Jin escreveu:
Dear Collegues:
I am recently working on the structure refinement of some inorganic
single crystals. I got the structure parameters from two ways:
1.Single crystal x-ray refinement;
2.Low temperature x-ray diffraction on Powdered single crystals.
I refined the powder x-ray diffraction pattern with both rietveld
method and Le bail method. However, the Le bail refinement result is
consistent with single crystal x-ray while the rietveld show
divergence. Both a, b, c are remarkably high than other two method.
For example, c is 19.573 for single crystal xrd and 19.576 for le bail
method. While for rietveld, it is 19.62.
The powder x-ray pattern are taken from cuprate sample holder. I
noticed that its peak position is around 0.15 degree lower (2theta)
than the spectrum taken at glass sample holder.
Jin
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