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Re: [sdpd] Problems in refinement
- To: sdpd...@yahoogroups.com
- Subject: Re: [sdpd] Problems in refinement
- From: muhammad ali <aliphy2002...@yahoo.com>
- Date: Sat, 9 Jan 2010 08:55:21 -0800 (PST)
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dear all
when we are using the FULLPROF software for the rietveld refinement of Li0.5Fe2.5O4, then how we will we change the coordinate of atoms (as the corresponding space space group is
Fd-3m).
thanks in anticipation
________________________________
From: Armel le Bail <armel.le_bail...@univ-lemans.fr>
To: sdpd...@yahoogroups.com
Sent: Tue, December 29, 2009 4:04:50 PM
Subject: Re: [sdpd] Problems in refinement
> Did you proprely give the ocupancy factors?
> In FullProf Occ=siteOcc* chemOcc
>
Others possible reasons are
- preferred orientation,
- or more classic for spinels, Fullprof uses a space group
with inversion center at the origin and the structure
description is in another setting with -1 at 1/4 1/4 1/4,
or the like, so you need to change the atomic coordinates. ..
Happy New Year,
Armel
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