I have two XRD data (before and after treatment). I observed peaks shift to lower diffraction which tells me that the crystal lattice expansion occurs. How can I calculate the lattice parameter for orthorhombic crystal
Dear Matthew Bamidele ,
As far as the XRD is done, use a free suite package, let say FullProf Suite, to calculate the lattice parameters before and after the treatment.
By calculating the parameters and final volume cell, some behavior trends may be deeply clarified, based on the strength of the applied treatment.
Once treated, be sure there is no second phase generated in the treated sample.
Naturally, it is necessary to start from a structure model.
You may get it from CCDC, COD, and JCPDF files; some are available at the Journal of Crystallography, American Mineralogist web site, and some other repositories. If necessary, edit the reference structure, include dopping ions, be sure to obey the site symmetry and multiplicity.
The symmetry and multiplicity are available at the International Crystallographic tables.
Fit the reference CIF file (edited or not) to the treated sample.
Be careful with the sequence of fitting parameters and avoid to fit strongly correlated parameters simultaneously.
Best regards,
WNM
: http://www.ccp14.ac.uk/solution/indexing/ Please read here you may find some solutions
https://www.researchgate.net/deref/http%3A%2F%2Fwww.ccp14.ac.uk%2Fsolution%2Findexing%2F
Dear Wagner Da Nova Mussel,
Thank you for the information. I was able to use calculate the lattice parameter and cell volume. I also got help from materialsproject.org
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography
- X-ray Diffraction