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Re: [sdpd] Re: Tetrahedron management with Fullprof and distance restraints
- To: sdpd...@yahoogroups.com
- Subject: Re: [sdpd] Re: Tetrahedron management with Fullprof and distance restraints
- From: Lubomir Smrcok <uachsmrk...@savba.sk>
- Date: Tue, 29 Jan 2013 09:57:30 +0100 (CET)
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<p>With X-ray data you are actually refining the positions of Nd atoms. The <br>
only remedy is to define rigid-bodies, but your chance to get a reasonable <br>
result is low either. Why don't you use neutron data ? OK, boron may cause <br>
some problems, but it is, IMHO, worth trying.<br>
Your e-mail traces back to France, so try Easy access service at ILL.<br>
<br>
lubo<br>
<br>
On Tue, 29 Jan 2013, cindynico38 wrote:<br>
<br>
> Hi Kurt,<br>
><br>
> Sorry for the delay but emails from sdpd were spammed. This was solved now.<br>
><br>
> I've checked by Vesta that SiO4 and BO3 units are correctly present before refining (Si and B coordinences are OK, Si-O and B-O partials as well). About the SiO4 unit only, after a couple of cycles were the position of Si and the four corresponding oxygens were freed, the Si coordinence turns about 1.2 and Si-O partials are from 0.6 to 2.3? although they were constrained to 1.6?0.2? in Fullprof<br>
><br>
> Sorry again for the long delay.<br>
><br>
> Nicolas<br>
><br>
> --- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>, Kurt Leinenweber wrote:<br>
>><br>
>> Hi Nicolas,<br>
>><br>
>><br>
>><br>
>> 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?<br>
>><br>
>><br>
>><br>
>> - Kurt<br>
>><br>
>><br>
>><br>
>> ________________________________<br>
>> From: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a> [<a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a>] on behalf of MASSONI Nicolas [nicolas.massoni...@...]<br>
>> Sent: Saturday, December 29, 2012 2:09 AM<br>
>> To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.com</a><br>
>> Subject: [sdpd] Tetrahedron management with Fullprof and distance restraints<br>
>><br>
>><br>
>><br>
>> Dear all,<br>
>><br>
>> 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:<br>
>><br>
>> 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.<br>
>><br>
>> 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 ?<br>
>><br>
>> Any help/advice for experienced users would be greatly appreciated.<br>
>><br>
>> Thanks<br>
>><br>
>> Nicolas<br>
>><br>
>> [Non-text portions of this message have been removed]<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> [Non-text portions of this message have been removed]<br>
>><br>
><br>
><br>
><br>
><br>
> ------------------------------------<br>
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