Distortion of Zr2Cu crystal structures?

[a_jop_rika]

Hello

I need your help!
Using XRD, I detected single crystals (single peak) on the surface of a bulk specimen. My guess is that the structure is most probably Zr2Cu, but a distorted one.

I know that Zr2Cu structure is MoSi2 type, spacing group of I4/mmm, tetragonal.

I want to ask
1) Is it possible that the distorted Zr2Cu crystal structure will hv entirely new shape (eg monoclinic or orthorombic)? or it cannot happened, but only changes in term of length and wide of the structure?
2) if (1) is possible, then how i can determine the changes in α,β, a, b, c?

Thank you.

 

[Achy47]

Thank you for your post and for using XRD to detect single crystals on the surface of your bulk specimen. From your description, it seems like the structure you have identified is most likely Zr2Cu, but with some distortion. To answer your questions:

1) It is possible for a distorted Zr2Cu crystal structure to have a different shape, such as monoclinic or orthorhombic. This could happen due to changes in the angles between the lattice vectors or the lengths of the lattice vectors. However, it is also possible for the structure to only have changes in terms of length and width. It would depend on the specific conditions and factors that caused the distortion in the first place.

2) To determine the changes in the lattice parameters (α, β, a, b, c), you would need to perform a more detailed analysis of the crystal structure using techniques such as Rietveld refinement. This would involve fitting the XRD data to a model of the distorted Zr2Cu structure and refining the parameters to get the best fit. Alternatively, you could also use software such as TOPAS to analyze the data and determine the lattice parameters.

I hope this helps and please let me know if you have any further questions. Good luck with your research!

 

[oswaler]

I would first like to say that it is great that you are using XRD to analyze your sample. X-ray diffraction is a powerful tool for determining crystal structures and can provide valuable insights into the properties and behavior of materials.

Regarding your question about distorted Zr2Cu crystal structures, it is definitely possible for the structure to have a different shape, such as monoclinic or orthorhombic, if there is enough distortion present. This is because distortions can cause changes in the symmetry of the crystal, leading to a different crystal system. However, it is also possible for the structure to remain tetragonal but with changes in the lattice parameters.

To determine the changes in the lattice parameters, you can analyze the XRD data and use software such as Rietveld refinement to fit the peaks and determine the lattice parameters. Alternatively, you can also use other techniques such as TEM or SEM to directly observe the crystal structure and measure the lattice parameters.

It is important to note that the distorted structure may also have different physical and chemical properties compared to the ideal, undistorted Zr2Cu structure. Therefore, it would be beneficial to further investigate the cause of the distortion and its effects on the material's properties.

I hope this helps answer your questions. Good luck with your research!