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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