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[sdpd] RE: Tetrahedron management with Fullprof and distance restraints

Hi Nicolas,



Can you verify that the SiO4 and BO3 units are correctly present in Fullprof before the refinement begins?  I am thinking there might be an origin problem (different origin choice in the two programs).  Anyone else?



- Kurt



________________________________
From: sdpd...@yahoogroups.com [sdpd...@yahoogroups.com] on behalf of MASSONI Nicolas [nicolas.massoni...@cea.fr]
Sent: Saturday, December 29, 2012 2:09 AM
To: sdpd...@yahoogroups.com
Subject: [sdpd] Tetrahedron management with Fullprof and distance restraints



Dear all,

As a beginner in structure refinement, I'm trying to refine the Nd3Si2BO10 structure (X-ray pattern obtained from powder) from the published data of Eu3Si2BO10. I've obtained a good solution with FOX. My goal is to finish the refinement with Fullprof. It seems there is a problem at this step:

The SiO4 tetrahedra correctly kept by FOX are not conserved during the FP refinement (same problem with BO3 units) even if I use Si-O (and B-O as well) distance restrains. I've checked the bond lengths (with .dis fils generated by FP) and Si coordinence (with Vesta vizualisation program) after each refinement that show the loss of SIO4 and BO3 units.

How can I finish the refinement by keeping the tetrahedron (and Boron units) geometry? The rigid body option in FP seems rather complex to use. Does anyone has experienced it (cf. unreplied post of Radovan #1792)? Does Shelx could manage tetrahedron more easy than FP ?

Any help/advice for experienced users would be greatly appreciated.

Thanks

Nicolas

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