Shahab Khan

Sir, there are several ways to refine XRD structures. Full Prof is a popular one, but other ones as GSAS II, MAUD does the same job too. The probable phases existing in your material(multiphase or single-phase) has to be determined from the existing literature. Common sources like Crystallography Open Database is a helpful tool to extract .cif files and have general information about lattice parameters and so on. How to refine a structure? There are several Youtube videos that can help you out. But I personally feel, one must read the basics of Refinement in order to avoid mistakes. Once you have refined the XRD structure, you can have .cif file as an output.

Thanks

Dear

Shahab Khan

Type "crystallography open database" in google and search the element s present in your compounds and download the CIF file. Then, given CIF file can be used in VESTA software to evaluate the structure pattern of the material under study.

thank you

Dear Shahab Khan,

For powder diffraction data, I would recommend to use Topas, Gsas II, Fullprof or Jana for refinement and exporting.

Topas is very quick and has some advanced Peak profile features, but it is also not free.

If you are new to powder diffraction, you might want to look at Jana and Gsas II as they are free and offer an excellent cookbook and tutorials to get you started. The value of this for the self-learner cannot be overstated. Particularly Gsas offers a convenient way to export your results to a cif-file.

For single crystal diffraction data you are likely looking at refining that with the free shelx-package, possibly with some other convenience software such as shelxle. Olex is another option, possibly more popular nowadays. Those packages all offer functionality to export your results to a cif file.

After you have your cif, you will want to check it for its‘ viability through Checkcif (available online).

Overall the process is quite involved, it is probably best if you can find an expert at your institute to walk you through it.