I would like to know how to find a octahedra tilting angle and what program is best to do this. I have installed POTATO, Spuds. But problem I had with these programs is that there is no proper manual to help beginners and there is not enough freedom to choose, say, space group/systems/bond length. Has anyone come across more suitable programs?
You can determine the two Mn-O-Mn angles theta1 and theta2 in perovskite manganite (Pbnm) by any refinement program like GSAS or FullProf. These angles are related to the octahedral tilt angle phi1 and phi2 by the relations
cos theta1 = (2-5 cos^2 phi1)/(2+cos^2phi1)
and cos theta2 = 1/3(1-4cos^2 phi2)
So from theta 1 and theta2 you can calculate phi1 and phi2 and the average octahedral tilt angle . Do you really need a program for this??? A simple calculator would do.
Not really!... But I was curious to know about those programs.
Thank you very much for the formula. I already have angles from GSAS and all I want to know is the tilt angle.
Thanks
You can get it precisely through the structure refinement using Jana2006, which is a free program for solution and structure refinement, focused on such modulated and disordered structures. There are in the home page some tutorials with examples and also for such modulated structures. Best regards.
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography