How we can calculate the cation distribution in a spinel structure AB2O4 based on x-ray powder diffraction ? What is the calculation mechanism?
The cation distribution in a spinel structure AB2O4 can be calculated by XRD refinement with some software, such as FullProf, GSAS. Some key crystal parameters (Cell parameters, atomic position... ) can also obtained. tha calculation mechanism is closely related to XRD for crystal.
Please will you tell us more about your sample(s). For example, are there only 2 cations to consider, or are there more?
If it's only two, then you're presumably dealing with the normal/inverse spinel question. Do you think you might have a mixture of the two?
David Beveridge I agree with you cause you need that information. then you can use full prof software and start the refinement
In the following paper, we have discussed the proceedure and evaluated the distribution of cations in the spinel structure by XRD:
10.1016/j.materresbull.2021.111242
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