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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