In order to get a simulated powder pattern, you need to have a CIF file of the crystal structure, and use softwares that can calculate a pattern based on the structure, like Mercury or Vesta. Do you already have a CIF file of your structure?
You can search your compound in crystal databases like Crystallography Open Database (COD), or Cambridge Crystallographic Data Centre (CCDC). Then you can download a CIF file from there.
If you need help, send a reply
Bests regards
Ricardo
Today, I search the same in CCDC but I don't find any crystal structure of that compound. But I have got a CIF file of some other analogous compound (although there reacting partners are different). Is there any way to generate CIF file of my desired compound from there. If you have any idea, please help me in this regard.
Thank you for your kind reply.
If your compound have already been made before, there might be a CIF somewhere. If you synthesized a totally new compound, the "correct" procedure is to determine its Crystal Structure by using Single Crystal Diffraction.
But I suppose you are looking for something already known. So you can use a CIF from some analogous compound, but you have to be sure they have the same crystal structure. By the way, can I ask what is this compound you are looking for?
Ricardo
The analogous compound has similar PXRD pattern with our newly synthesized compound but some sift in peaks positions are there. Is there any theoretical way to get the simulated CIF file of our compound.
CIF means Crystallographic Information File. It's a file made by the information collected in Single Crystal Diffraction, most of the times. It contains the unit cell parameters and atomic positions. If you, somehow, know where the atoms are, and what is the size of your unit cell, the space group, you can make a "Simulated CIF" using Vesta Software.
If you synthesized a totally new compound, the challenge is to determine the parameters above. That's why I mentioned Single Crystal Diffraction, but other techniques shoud be used too.
I need to know exactly what you need, in order to try to guide you. Is your compound a new one, not described in literature?
Dear Ghosh, with COF material you need to generate a CIF file for Simulated XRD. In my case, I use material studios software to build the unit cell of my COF and then generate the simulated PXRD pattern. This file can be saved in CIF format to be opened in other software as well (like Vesta). For PXRD refinement I use the FullProf suite.
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