X-ray diffraction
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X-ray diffractometry (XRD), or X-ray diffraction is the experimental science of determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract in specific directions.
The main purpose of XRD is to confirm whether your crystal is formed with the correct simulated structure or in agreement with previous works.
Before using the pointers on how to interpret XRD results, there are some pre-requisite knowledge on crystal structure that must be well-understood, in the following order.
If you are unable to check all the boxes, you can explore many open resources on the internet. Chemistry on Libretexts mostly addresses all the scopes listed above.
To verify your XRD result there are two main methods: (1) compare the peak position and intensity with previously published works, and/ or (2) do a spectral fitting with theoretical files. For publication quality, refinement is highly advised whenever possible. I had the experience of the refinement being requested when it is not presented by a reviewer during submission stage.
While interpretation of XRD differs on each project,
If you are familiar with Python programming language, you can also generate your own once you have a crystal structure, many tools exist to generate a diffraction pattern, for example using the , though these will need to be artificially broadened if you want something that looks like an experimental pattern. You can find the tutorial to calculate diffraction pattern with package in this MSc in MSE - MLE5219 Materials Infomatics course by Dr Zeyu Deng from NUS in the link below. You can find the material lattice parameters on Materials Project as well. These are all open source and free to access.
You may use this practice set taken from the dataset of CsCu2I3 perovskite powder, . The refinement parameter is included in the last page for your reference.
