Spot the Errors
Learning Outcomes: How to trouble shoot a Rietveld refinement.
Your supervisor has recorded some diffraction data on a crystalline sample of what he believes to be Y2O3 and supplies you with the data to refine. Apart from file mistake_01.xy each contains a fundamental error. Can you find the errors?
A target Rwp value (using a TCHZ peak shape) is given in each case for isotropic temperature factors. A small prize to the first person who cracks all 8!
The following files might be useful: y2o3_maslen.cif; ho2o3_152458.cif; sm2zr2o7_150208.cif
Experimental Data Files
mistake_01.xy - target 14.3%
mistake_02.xy - target 18.9%
mistake_03.xy - target 12.4%
mistake_04.xye -target 14.6%
mistake_05.xy - target 13.2%
mistake_06.xy - target 14.4%
mistake_07.xy - target 12.0%
mistake_08.xy - target 15.3%
Modified 29-Mar-2012 by John S.O. Evans.
