How to Determine the Unit Cell Type From the XRD Data?

In summary, Tom is seeking help in determining the density of his sample by finding the lattice parameters through XRD data. He is unsure of the crystallographic system and is looking for a way to determine the type of unit cell his sample has. He mentions using GSAS II and asks for a good source to study this topic, as the textbook he has and a Google search have not been helpful. He then shares a link he found through a quick Google search and suggests trying a scholar search for more reliable sources.
  • #1
Dario56
289
44
Hey guys,

I got an XRD data for my sample and want to determine its density. This requires finding lattice parameters. However, I'm not certain about the crystallographic system of my sample. How can I determine the type of the unit cell my sample has from XRD data (I can use GSAS II if needed)? Do you know a good source where I can study this?

Textbook I have (X-Ray Diffraction from Warren) doesn't explain it very clearly to me and Google search didn't give the good sources.
 
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  • #2

1. What is XRD data and why is it important in determining unit cell type?

XRD, or X-ray diffraction, is a technique used to analyze the crystal structure of a material. It is important in determining unit cell type because the diffraction pattern produced by XRD can provide information about the arrangement of atoms within the unit cell.

2. What are the different types of unit cells that can be determined from XRD data?

The three most common unit cell types determined from XRD data are cubic, tetragonal, and orthorhombic. Other possible unit cell types include hexagonal, rhombohedral, and monoclinic.

3. How is the unit cell type identified from XRD data?

The unit cell type is identified by analyzing the positions and intensities of the diffraction peaks in the XRD pattern. These peaks can be compared to theoretical patterns for different unit cell types to determine the best match.

4. Can XRD data alone determine the unit cell type?

No, XRD data alone cannot determine the unit cell type. Other techniques, such as electron microscopy and elemental analysis, may also be necessary to confirm the unit cell type.

5. What are some common challenges in determining unit cell type from XRD data?

Some common challenges include overlapping diffraction peaks, poor sample preparation, and impurities in the sample. These can make it difficult to accurately identify the unit cell type from the XRD pattern.

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