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[sdpd] Re: Peak missing!
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<p>The tetragonal space group is the P4mm.<br>
The coordenates and the system used was BaTiO3 cubic phase. (Pm-3m)<br>
<br>
atom x y z<br>
Ba 0 0 0<br>
Ti 0.5 0.5 0.5 <br>
O 0.5 0 0<br>
<br>
Thanks for the help.<br>
Higor.<br>
<br>
--- In <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a>, Radovan Cerny <Radovan.Cerny...@<wbr>...> wrote:<br>
><br>
> The problem you had was the wrong choice of the origin with respect to <br>
> the numerical values of the atomic coordinates you had. That's a<br>
typical <br>
> error in the case of space groups which are tabulated with two<br>
different <br>
> origins.<br>
> That's not the case of Higor. His space group is Pm-3m.<br>
> What are the atoms and atomic coordinates you have?<br>
> <br>
> Radovan<br>
> <br>
> Lujun...@EKM a écrit :<br>
> > Hi, Higor:<br>
> > <br>
> > i hope i have understood your situation...<br>
> > i came across the similar problem. Fortunately, Prof. Gottschalk<br>
told me the right way. Please see the Step 1 in the link for details<br>
<a href="http://www.physik.uni-augsburg.de/~lujun/.";>http://www.physik.<wbr>uni-augsburg.<wbr>de/~lujun/<wbr>.</a><br>
> > <br>
> > Faithfully<br>
> > Jun Lu<br>
> > ----------<br>
> > Lst. Prof. Lijie Qiao<br>
> > Department of Materials Physics and Chemistry<br>
> > University of Science and Technology Beijing<br>
> > 100083 Beijing<br>
> > P.R. China<br>
> > <a href="http://www.instrument.com.cn/ilog/handsomeland/";>http://www.instrume<wbr>nt.com.cn/<wbr>ilog/handsomelan<wbr>d/</a><br>
> > <br>
> > Lst. Prof. Loidl and Lunkenheimer<br>
> > Experimental Physics V<br>
> > Center for Electronic Correlations and Magnetism (EKM)<br>
> > University of Augsburg<br>
> > Universitaetsstr. 2<br>
> > 86159 Augsburg<br>
> > Germany<br>
> > <a href="http://www.physik.uni-augsburg.de/exp5";>http://www.physik.<wbr>uni-augsburg.<wbr>de/exp5</a><br>
> > <br>
> > ----- Original Message ----- <br>
> > From: higorfav <br>
> > To: <a href="mailto:sdpd%40yahoogroups.com";>sdpd...@yahoogroups.<wbr>com</a> <br>
> > Sent: Wednesday, October 22, 2008 11:19 AM<br>
> > Subject: [sdpd] Peak missing!<br>
> > <br>
> > <br>
> > Dear all,<br>
> > I tried to refine a spectra that teorically should be cubic, but<br>
whem<br>
> > I started the refinement just one peak (111) is missing on teorical<br>
> > fitting, but the phase matchs with the experimental peak.<br>
> > Trying tetragonal symmetry, all peaks agree and refinement goes<br>
well.<br>
> > I tried to change the origin of the system without result.<br>
> > The question is:<br>
> > Is there something to do in order to fit that missing peak or I have<br>
> > to assume that the symmetry is tretagonal? Does anybody have<br>
some ideas?<br>
> > <br>
> > Thanks in avance.<br>
> > Higor.<br>
> > <br>
> > <br>
> > <br>
> > <br>
> > <br>
> > [Non-text portions of this message have been removed]<br>
> > <br>
> > <br>
> > ------------<wbr>---------<wbr>---------<wbr>------<br>
> > <br>
> > Yahoo! Groups Links<br>
> > <br>
> > <br>
> > <br>
> <br>
> <br>
> -- <br>
> Radovan Cerny<br>
> Laboratoire de Cristallographie<br>
> 24, quai Ernest-Ansermet<br>
> CH-1211 Geneva 4, Switzerland<br>
> Phone : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08<br>
> mailto : Radovan.Cerny...@<wbr>...<br>
> URL : <a href="http://www.unige.ch/sciences/crystal/cerny/rcerny.htm";>http://www.unige.<wbr>ch/sciences/<wbr>crystal/cerny/<wbr>rcerny.htm</a><br>
><br>
<br>
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