> The initial model I used was a .cif file, exported from ICSD database. I > believe this structure model is correct > ... > (With GSAS) the intensity of the third peak in my observed pattern is much > lower than the calculated, and the other peaks' (60~130 degree) are much > higher than the calculated.
You can also calculate the powder pattern with ICSD. It is unlikely that the ICSD structure is incorrect, but you can check it against similar structures, and most importantly use http://icsd.ill.fr/ to draw the structure and calculate bond lengths. You might also use GSAS to draw the structure from your input. Drawing the structure is usually the fastest way of finding errors eg in the space group description, atomic co-ordinates or lattice dimensions. _____________________________________________________________ Dr Alan Hewat, ILL Grenoble, FRANCE <[EMAIL PROTECTED]>fax+33.476.20.76.48 +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ _____________________________________________________________
