If the XRD data is recorded at Wavelength such as =0.688 Angstrom
and I want to do refine the parmeter of XRD pattern for that purpose I need CIF file from the data.
How I can choose the file or if it is recorded at different wavelength such as =1.54 Angstorm there will be a difference in peak position so how to adjust that in any refinement software like I am using MAUD any suggestion on other are welcome.
As Arianna mentioned, for any simulation you only need the crystal structure description considering the geometric translation lattice (which define the lattice planes and their distance) and the atomic coordinates. The CIF file also describes the wavelength which has been used for the extraction of these data, but this is more an additional comment for other applications.
On the other hand: I don't want worry you...but if you do not know this, I would recommend to do no refinement. There is much other background knowledge required. In consequence you will get some numbers but you won't be able to seriously interpret them. Only because there is a software does not make any analysis more easy. It shortens the time dramatically, but the result can be wrong as well...if you do not know where are the traps...
If I understand your question correctly, the cif file contains the structure and what you need to extract from it are the lattice parameters and atomic coordinates, which are independent of the wavelength.
Maud will consider the wavelength for calculating the pattern from the cif structure.
As Arianna mentioned, for any simulation you only need the crystal structure description considering the geometric translation lattice (which define the lattice planes and their distance) and the atomic coordinates. The CIF file also describes the wavelength which has been used for the extraction of these data, but this is more an additional comment for other applications.
On the other hand: I don't want worry you...but if you do not know this, I would recommend to do no refinement. There is much other background knowledge required. In consequence you will get some numbers but you won't be able to seriously interpret them. Only because there is a software does not make any analysis more easy. It shortens the time dramatically, but the result can be wrong as well...if you do not know where are the traps...
Dear Sangeev,
The CIF file has all information you need to simulate or refine, including the wavelength used throughout the experiment that generates the CIF. Most of the refinement software will allow you to change the wavelength.
As mentioned, the lattice parameters and atom positions on you CIF is not related to the used wavelength. The CIF wavelength will be used to show you where the Bragg reflections will occur as long as you did not give the wavelength used to get your x-ray experiment, in a direct comparison of measured and theoretical diffraction.
Alternatively, just make a copy of your working CIF and change the wavelength value, when used to simulate or refine, your measuring conditions will be fulfilled. In the procedure you will refine anyway your model.
The final comment by Gert Nolze is indeed an indusputavle truth. Be aware!b
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