Determine Crystal structure of non-cubic crystal in XRD plot

In summary, the conversation discusses techniques for determining the crystal structure of non-cubic crystals. One approach is to calculate Q^2 for observed reflections and match them to the lowest possible reflections. This method works well for cubic and hexagonal lattices, but can be more challenging for monoclinic and triclinic structures. The conversation also mentions the use of assumptions and space group considerations in determining lattice parameters. A link to a research paper with more information on this topic is provided.
  • #1
ralden
85
0
Given only 2theta and intensity, how to know the crystal structure (except cubic) of non cubic crystals, and also determine their lattice parametera,b,and c, if there's a link or website discussing techniques to determine crystal structure of all crystals, please don't hesitate to put it here. thanks.
 
Physics news on Phys.org
  • #2
Do you want to do this by hand as an exercise, or using software in a semi-production mode?

http://www.rigaku.com/downloads/journal/RJ26-2/RJ26-2_10-14.pdf
 
  • #3
actually this is an exercise to make a program that can determine the crystal structure of non-cubic, I'm having a problem in finding a pattern or techniques to determine non-crystal structure unlike cubic.
 
  • #4
One technique seems to be to calculate Q^2 for all observed reflections, then assume the lowest reflections are (100), (110), (111), (200), ... and see what matches.

If your lattice angles are all 90 deg, then Q^2 = H^2 a*^2 + K^2 b*^2 + L^2 c*^2. For hexagonal this also seems to work quite well. For monoclinic and triclinic this is more of a mess.

I guess in a computer programme one could one by one go through the 14 Bravais lattices, add a few assumptions to each one (like a>c or a<c for tetragonal, as this could invert the order of peaks), and calculate the lattice parameters from the first few reflections.

Note that the space group may lead to systematic absence of certain peaks, so a better critirium for fit/no fit is if there are peaks in the data that have no corresponding HKL.
 

Related to Determine Crystal structure of non-cubic crystal in XRD plot

1. How can I determine the crystal structure of a non-cubic crystal using an XRD plot?

To determine the crystal structure of a non-cubic crystal using an XRD plot, you will need to perform a qualitative analysis. This involves comparing the peaks in the XRD plot to known patterns of different crystal structures. By matching the peaks in the plot to a specific crystal structure, you can determine the crystal structure of the sample.

2. What information can I obtain from an XRD plot of a non-cubic crystal?

An XRD plot of a non-cubic crystal can provide information about the lattice parameters, unit cell volume, and orientation of the crystal. It can also help identify the crystal structure and any impurities present in the sample.

3. Are there any specific techniques or methods to determine the crystal structure of a non-cubic crystal using an XRD plot?

Yes, there are several techniques and methods that can be used to determine the crystal structure of a non-cubic crystal from an XRD plot. These include using the Rietveld method, Pawley refinement, and direct methods. Each method has its advantages and limitations, so it is important to choose the most suitable one for your sample.

4. How accurate is the determination of crystal structure from an XRD plot of a non-cubic crystal?

The accuracy of the determination of crystal structure from an XRD plot of a non-cubic crystal depends on several factors, including the quality of the sample, the resolution of the XRD instrument, and the chosen method of analysis. In general, the determination can be quite accurate, but it is always important to consider any potential sources of error.

5. Can I determine the crystal structure of a non-cubic crystal using only one XRD plot?

In most cases, it is not possible to determine the crystal structure of a non-cubic crystal using only one XRD plot. This is because the peaks in the plot can sometimes be similar for different crystal structures. It is recommended to collect multiple XRD plots at different angles to improve the accuracy of the determination.

Similar threads

  • Atomic and Condensed Matter
Replies
1
Views
1K
  • Atomic and Condensed Matter
Replies
5
Views
2K
  • Atomic and Condensed Matter
Replies
1
Views
1K
Replies
3
Views
12K
  • Atomic and Condensed Matter
Replies
1
Views
2K
  • Atomic and Condensed Matter
Replies
2
Views
3K
Replies
1
Views
2K
Replies
3
Views
3K
  • Atomic and Condensed Matter
Replies
2
Views
1K
  • Atomic and Condensed Matter
Replies
4
Views
1K
Back
Top