I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position is the correct one out of that. for my case, Zr3C2, Zr4C3, and Zr2C?
I have searched this one and each is giving a different space group.
https://materialsproject.org/#search/materials/{%22nelements%22%3A2%2C%22elements%22%3A%22C-Zr%22}
Dear Fakhra Ghafoor ,
It is not an easy task.
Attached are some Zrx(elem)y with X (1-4) and Y (1-4) CIF files that you may use as a reference to play with cell parameter changes and comparison.
The sample of interest has carbon, not a metal or other element such P or N; however, those CIF may give some direction to go.
Simulate the X-rays after editing the CIF's and changing the element to C. Pay attention to substitute all atoms descriptions, atomic number, symbol, and so on in all-atom occurrence inside the CF.
Play with some lattice parameters, usually from reference structures with elements nearby C in the periodic table. The atomic radius will not be significantly different.
Best regards,
WNM
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