I was trying to perform the Rietveld refinement of a sample having a monoclinic structure. The sample undergoes a structural phase transition from cubic to monoclinic phase. In the cubic phase, it has Wyckoff positions 4a, 4b and 8c. What would be the Wyckoff positions of the atoms in the monoclinic phase?
I have heard about isotropy software but could not know how to handle it? Can anyone please help in this regard.
Thanking in advance.
Wyckhoff positions describe positions of specific coordinates. Only in case of no degree of freedom the Wyckhoff letter is enough and you do not need any coordinates anymore. In case of general positions you need all three coordinates which can but do not have to be fractional.you can get atomic coordinates using the Crystallography Open Database (http://www.crystallography.net) with the search method, and entering your atomic elements.
Al2O3 details : http://www.crystallography.net/cod/1000017.html
Then you can download the CIF file containing your atomic positions and equivalent position from space group.
Knowing your space group, you can obtain equivalent positions, if you have not the volume A of International Table of Crystallography, using this app : http://cci.lbl.gov/cctbx/explore_symmetry.html
regards,
Wyckhoff positions describe positions of specific coordinates. Only in case of no degree of freedom the Wyckhoff letter is enough and you do not need any coordinates anymore. In case of general positions you need all three coordinates which can but do not have to be fractional.you can get atomic coordinates using the Crystallography Open Database (http://www.crystallography.net) with the search method, and entering your atomic elements.
Al2O3 details : http://www.crystallography.net/cod/1000017.html
Then you can download the CIF file containing your atomic positions and equivalent position from space group.
Knowing your space group, you can obtain equivalent positions, if you have not the volume A of International Table of Crystallography, using this app : http://cci.lbl.gov/cctbx/explore_symmetry.html
regards,
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