I did refinement in GSAS-II of BiFeO3 doped with Dy in the Bi site and Zn/Ti in the Fe site. The Zn and Ti were added in GSAS to a CIF that was preprogrammed with Dy already. When I open the completed CIF in Vesta, I'd like to set it up so that some of the Fe sites have Zn or Ti in place. Same for Dy in some of the Bi sites. I want to do this in a way that preserves the actual results of refinement as well. I've seen a way to add a dopant to a Vesta image online, but I don't want something just for display. If there's a way to simply get all bond angles as a list, that would work as well. Anyone know how to handle this?
I figured out how to do it. Switch to the Objects tab on the left side of the screen. In the bottom window, the individual atoms will be listed. On the right hand side of this window is a column labelled "V". To get the Fe-O-Ti bond angle in my sample, I unchecked the box in column V for Ti. This makes the Ti atoms to disappear. Using the angle tool, I clicked on the Fe and O atoms. Then I checked the box in column V for Ti to bring those atoms back. I clicked on the relevant Ti atom and got the angle. Pretty straightforward.
I'd still like to display these dopants in a more aesthetically pleasing way while maintaining the integrity of the CIF file.
You can find out the bond angle by using "BondStr," available for free in FullPro_Suit.
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