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Re: [sdpd] Problems in refinement
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- Subject: Re: [sdpd] Problems in refinement
- From: Armel le Bail <armel.le_bail...@univ-lemans.fr>
- Date: Sat, 09 Jan 2010 20:49:25 +0100
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<p>Hi,<br>
<br>
> when we are using the FULLPROF software for the rietveld <br>
> refinement of Li0.5Fe2.5O4, then how we will we change the <br>
> coordinate of atoms (as the corresponding <wbr>space space group is<br>
> Fd-3m).<br>
<br>
Go to the COD there :<br>
<a href="http://www.crystallography.net/search.html">http://www.crystall<wbr>ography.net/<wbr>search.html</a><br>
then type the word spinel as a text keyword, you will<br>
find 1199 entries (!). Some spinels are described in the<br>
Fd-3m 2nd setting with inversion center at the origin (so that<br>
they have the x,y,z and -x,-y,-z symmetry operators),<br>
other spinels are described with the inversion center<br>
elsewhere (you will not find -x,-y,-z in the list)...<br>
<br>
See the Bilbao Crystallography server at :<br>
<a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=getwp">http://www.cryst.<wbr>ehu.es/cgi-<wbr>bin/cryst/<wbr>programs/<wbr>nph-table?<wbr>from=getwp</a><br>
and see the differences for space group 227 in origin choice 1<br>
or choice 2.<br>
<br>
Now, are your coordinates corresponding to the origine choice 1<br>
or choice 2 ? If it is choice 1, this is not compatible with<br>
Fullprof in default mode (should have -1 at the origin, should<br>
be choice 2). A possibility is maybe to enter the symmetry<br>
operators for choice 1 manually if really you do not succeed<br>
in changing your coordinates (but are they really in choice 1 ?<br>
You never show them...).<br>
<br>
How to change your coordinates if necessary ? This is elementary<br>
crystallography. Your punishment is that you will have to do it<br>
yourself.<br>
<br>
;-).<br>
<br>
Best wishes,<br>
<br>
Armel<br>
<br>
PS - Here is a spinel described in origin choice 2<br>
(-1 at the origin) :<br>
<br>
STRUVIR (STRUPLO) data :<br>
<br>
TITL Spinel MgAl2O4<br>
CELL 8.089 8.089 8.089 90. 90. 90.<br>
SPGR F D 3 M<br>
VIEW 0 0 1<br>
XYZR -0.25 1.25 -0.25 1.25 -0.25 1.25<br>
OCTA 90 10 1.90 0.1<br>
TETR 109 10 1.93 0.1<br>
PARA 1 1 1 1 1 1 1 2.5<br>
END<br>
MG 1 0.125 0.125 0.125<br>
AL 1 0.5 0.5 0.5<br>
O 1 0.2633 0.2633 0.2633<br>
<br>
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