Dear Bob,
Thank you very much for the answer.
Is anyone aware of papers or published results which use Rigid-body constraints of GSAS to refine the structures of perovskites (or any 3D network structures)?
Thank you.
Dan Shim
Von Dreele, Robert B. wrote:
Dear Dan (& everyone else), They probably can to some extent. Since the "rigid bodies" in GSAS can have refinable internal coordinates they might be suitable for this kind of work. It might take some imaginative design for the refinement in how the octahedra are described so you should think on it. It won't be simple. The trick will be considering what happens to the linknig O-atoms. Best, Bob Von Dreele
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From: Sang-Heon Shim [mailto:[EMAIL PROTECTED] Sent: Thu 11/11/2004 6:42 PM To: [EMAIL PROTECTED]
Dear experts,
I wonder if the rigid-body constraints of GSAS can be used for the polyhedra which are linked each other, such as octahedra in perovskite structured materials. Or is the application of the rigid-body constraints strictly restricted to isolated polyhedra in crystal structures?
Thanks.
Dan Shim
