In my case: LiBH4 - LiBr in different molar ratio.
I have the observed patterns (measured by XRD technique) for this mixture of compounds but I don't have .cif file or any reference to compare the calculated patterns.
I have already done Rietveld Refinement for individual compounds, i.e. LiBH4, LiBr
Hi, you have to use both cif structures in combination to calculate the combined refined pattern. The process is basically the same as performing a calculation for single compounds.
However, be aware that with Rietveld the sum of all cif structures is always 100%. So inspect the calculated pattern for peaks which are not fitted.
With regards,
Sebastian
In case of mixtures, you refine both structures simultaneously. If you already have the .cif file for each structure, then you already have them. If you first want to do a manual match of your reflections with the references, you can generate the theoretical reference patterns for each phase by using Vesta (free software) and then plotting them using any software.
Otherwise, you can proceed to do Rietveld refinement using whichever software you're using for the mixture.
If this is not the answer, then you should describe the problem more specifically.
Best regards,
Jamal
You need to have both structures. You can find the structural information (space group, atomic positions, lattice parameters) also on published papers and insert them directly in the Rietveld software that you are planning to use
You can refer to our work, in which we have defined the LiBH4-LiBr phase diagram, for the identification of the phases. You can then find the cif file of the hexagonal LiBH4 and modified, inserting also the Br- anion inside the structure. There are all the indications needed here:
Article Theoretical and Experimental Studies of LiBH 4 –LiBr Phase Diagram
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