Hi, I would appreciate if anyone can recommend on the process of drawing crystal structure from observed powder xrd diffractogram and if there is any suggested software to work on.
@an-giang nguyen
Thanks so much, it is very helpful! I have found some tutorial in youtube, will try it out.
Dear Liang Ying Ee ,
The way suggested by An Giang Nguyen is starting from the very beginning, after measuring the X-ray experiment, fit it with your model, export the CIF file obtained with the fitting, and draw the resulting structure.
The procedure gives the resulting chemical structure considering all particularities already present in the fitting, relating it to the experimental diffraction.
Suppose only a general structure is needed, not the one you are working with it. In that case, it is possible to draw it directly from the model CIF file, already present in many databanks, without the necessity of fitting the experimental powder or single-crystal diffraction.
To draw the structure from fitted powder diffraction or from any CIF file available, the free software VESTA (https://jp-minerals.org/vesta/en/download.html), Fullprof Suite (https://www.ill.eu/sites/fullprof/), does it directly, as well as several proprietary softwares available such as Mercury, Materials Studio, Atoms, HighScore, TOPAS and so on.
Best regards,
WNM
Have a look at the CCDC web site, specially the details about the program DASH.
Once you have solved the crystal structure you can generate a *.CIF file and use the CCDC's program Mercury to display the structure.
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