I have synthesized various kinds of perovskite materials. I want to draw the crystal structure of the perovskite materials using XRD data. Which softer can be used for this purpose?
Dear Firoz Khan thank you for your interesting technical question. For more information please watch this instructive YouTube video entitled
Tutorial of VESTA software for creating crystal structures
https://www.youtube.com/watch?v=F7d1YJa7KX4
If you have a powder diffraction pattern (XRD data), it is possible to use a Rietveld method. First, search the pattern in a database like PDF-4 (https://www.icdd.com/pdf-4-organics/?gclid=Cj0KCQiAyoeCBhCTARIsAOfpKxjJYBNjpSJvdFSDsZ8qH8fR8h_9-G91iAZvc6qs8J5Kvldun3VjXn8aAkm9EALw_wcB) or Qualx2 (http://www.ba.ic.cnr.it/softwareic/qualx/). Once that the phase is identify, run the Rietveld programs GSAS2 (https://subversion.xray.aps.anl.gov/trac/pyGSAS), TOPAS (http://www.topas-academic.net/), Fullprof (https://www.ill.eu/sites/fullprof/), Jana (http://jana.fzu.cz/) etc. Those softwares generate the CIF file which is used for VESTA (https://jp-minerals.org/vesta/en/), MERCURY (https://www.ccdc.cam.ac.uk/solutions/csd-core/components/mercury/) or DIAMOND (https://www.crystalimpact.com/diamond/).
It seems that you actually have TWO different problems. (1) Having at hand a single-phase polycrystalline sample of well-determined chemical composition, you should perform the crystal structure determination (if the crystal structure model is unknown) from powder diffraction data (e.g. with the EXPO program), and then perform a Rietveld refinement (e.g. with the FullProf2k program). (2) From the model obtained in the refinement (or from the available literature data), you should draw the structure by using some modern crystal structure drawing program (Crystal Impact Diamond; VESTA etc.).
At every stage, you should consult the manuals of the respective programs you have - in order to avoid wasting time.
Good luck!
For just the drawing portion, probably one of the most versatile is Mercury - free and multi-platfrom from CCDC. There are other programs depending on the computer system you are using.
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