D spacing from X-ray diffraction data

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Discussion Overview

The discussion centers on how to calculate the d-spacing from X-ray diffraction (XRD) data using Bragg's law. Participants explore the necessary steps and considerations for determining lattice parameters from the data, particularly in the context of a specific material, YBCO (Yttrium Barium Copper Oxide).

Discussion Character

  • Technical explanation
  • Conceptual clarification
  • Homework-related

Main Points Raised

  • One participant seeks guidance on obtaining d-spacing values from XRD data using Bragg's law.
  • Another suggests plotting the data to identify 2theta values of peaks and notes that knowing the crystal structure simplifies the calculation of d-spacing.
  • A participant identifies the material as YBCO with an orthorhombic crystal structure, indicating this information may assist in determining lattice parameters.
  • Another response suggests that the operation may be less complicated than perceived and recommends consulting a specific textbook for detailed steps and formulas related to Bragg's law and lattice parameters.
  • This participant emphasizes that the textbook will provide a formula for the Bragg angle as a function of the Miller indices and lattice parameters, which could facilitate the calculation of a, b, and c lattice parameters.

Areas of Agreement / Disagreement

Participants express varying levels of complexity regarding the calculation process. While some suggest it can be straightforward with the right information, others indicate that the lack of knowledge about the crystal structure complicates the task. No consensus is reached on the best approach.

Contextual Notes

Participants note the dependence on knowing the crystal structure and the specific planes involved in the calculations, which may affect the determination of d-spacing and lattice parameters.

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How do get the d spacing from XRD data, using braggs law. I am unsure how to actually obtain the value of d. I have attached the file as a text file with the data in.

Many thanks for the help.
 

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Plot this and find out what 2theta value your peaks occur at. If you know the crystal structure and the family of planes you wish to find the d-spacing for it is just a simple calculation.

If you don't know the crystal structure, its more complicated.
 
Hi Goalie33,

I know it is YBCO (superconductor) in its superconducting phase so it has an Orthorhombic crystal structure.

Does this help at all? What I really want to do is to determine the a, b, c lattice parameters.
 
Hi,
I think you're making this out to be a more complicated operation than it needs to be. I would suggest getting a good book on XRD from the library (I like Cullity). It will nearly walk you through the steps to find a, b, and c.

Now, the book will give you a formula for bragg angle (NOT 2 THETA) as a function of h,k,l and a,b,c. Knowing that the a,b,c d-spacings correspond to the (001) type planes you can find a,b, and c easily. Hope this helps.
 

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