I need from the obtained XRD Data file to find the position of the atoms in the crystal to draw 3D crystal structure. It is a new crystal and it can not be found in the data base.
One can get the atomic position from the XRD pattern using Reitwell analysis. For that you require full scanning data either in the CIF format or original instrumental data. Without that it is very difficult.
learn a full course of crystal structure determination (possibly by the direct methods)
Try to find your compound in ICSD data base (program "Findit"), if it is absent - work with EXPO2013
You have to excel in Reitveld refinement method for this. Follow the following reference. Rietveld, H.M.(1969). J. Appl. Crystallogr.,2,65-71
If you don't find .cif file : your structure is unknown. So, you have to start an ab initio structure détermination...you can't find interesting help on the sdpd internet course donne by Armel Le Bail. Gold luck
Look at a program called sirpow by Giacovazzo et al. It is very good for ab_initio structure solution from powder data. You need good data and expertise.
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