While analyzing samples of monoclinic copper oxide using X-ray diffraction, we find two clear peaks in the XRD pattern that prove the nature of its structure type, but we cannot calculate the lattice constants (four unknowns). How to calculate the lattice constants for monoclinic copper oxide (CuO) from XRD (if there are fewer than four peaks)?
Hello Labidi Herissi
There is a method called Indexing, which is the most correct and accurate method to determine the lattice constants using the XRD pattern of a material. However, this can be a very hard process, because you must have a certain number of peaks, and if there are impurity peaks it will cause a mess. We usually don't get the most perfect XRD result without impurities, so we can do something else.
Instead of going from zero, we can use Rietveld Refinement to compare your pattern with a calculated pattern of CuO structure, once you already know that it's CuO. With the refinement we can determine the lattice constants. If you need help to do this, please send a reply.
Best regards,
Ricardo Tadeu.
Labidi Herissi
When determining lattice constants for monoclinic copper oxide (CuO) from X-ray Diffraction (XRD) data with fewer than four peaks, follow these steps:
It depends on the Miller coefficients that you had in the X-Ray analysis. In all cases, the more peaks there are, the lower the error rate and the ease of calculation. See the following law.
Labidi Herissi I am using the GSAS, an open-source Python-based software for calculating the lattice parameters of an unknown sample. Some of my tutorials may help you do these calculations. One of my such tutorials is at https://youtu.be/oKvNbIlxXNk. Thanks
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