<div dir="ltr"><div><div><div>Hi Bruce,<br></div>Thanks for your reply. I am familiar with outer-sphere complexation and how it works but I am much less familiar with Artemis and how such question can be approached. In the past we used Excurve and DL-Excurve where you can simply name the backscatter with initial estimates of N and R but without any need for STRUCTURE. Now, having moved away from these tools into Demeter and Artemis I am trying to learn rather than asking people to do work for me! <br><br></div>So, what I have done so far was to replace Ti in the Atoms file by Ni but it is not clear to me what I need to change in order to test outer-sphere vs inner-sphere complexes of Ni. <br><br></div><div><br>space = P b c n<br>a = 8.71280 b = 5.23270 c = 14.48700<br>alpha = 90.00000 beta = 90.00000 gamma = 90.00000<br>rmax = 7.84905 core = Ti<br># polarization = 0.0 0.0 0.0<br>shift = 0.00000 0.00000 0.00000<br>atoms<br># el. x y z tag<br> Na 0.06430 0.64500 0.15370 Na <br> Ti 0.15130 0.13220 0.33090 Ti <br> Si 0.34210 0.29610 0.52670 Si <br> O 0.00000 0.00600 0.25000 O1 <br> O 0.18170 0.44070 0.27580 O2 <br> O 0.33360 0.29670 0.41520 O3 <br> O 0.00890 0.24280 0.42800 O4 <br> O 0.23570 0.05980 0.56700 O5<br><br><br></div><div>Thanks,<br></div><div> G<br></div><div><div><br><br><br><br><br><br><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jun 9, 2016 at 3:58 PM, Bruce Ravel <span dir="ltr"><<a href="mailto:bravel@bnl.gov" target="_blank">bravel@bnl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
This is an very vague and open-ended question.<br>
<br>
Have you read any of the very extensive literature applying EXAFS to outer-sphere complexation? Have you tried anything ... anything at all ... to solve your problem?<br>
<br>
If you ask specific questions, you will get good answers. If you ask folks on the list to do your work for you, that won't go so well.<br>
<br>
B<div><div class="h5"><br>
<br>
<br>
On 06/09/2016 10:25 AM, Gnu script wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear All,<br>
<br>
I am relatively new to Ifeffit and Artemis. I am trying to find a way to<br>
create four-shell model of an outer-sphere complex in Atoms or some<br>
other way readable by Atoms. I have no idea about the geometry, space<br>
group but some rough guess of bond-distances. The model to test against<br>
the EXAFS data is:<br>
Ni is the central atom<br>
Ni-O first shell<br>
Ni-Ni second shell<br>
Ni-Ti third shell<br>
Ni-Si fourth shell<br>
<br>
The model aims to test the adsorption of Ni on the surface of<br>
Ti-containing silicate mineral.<br>
<br>
Could you please help.<br>
<br>
Thanks.<br>
<br>
<br>
<br></div></div>
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<br>
-- <br>
Bruce Ravel ------------------------------------ <a href="mailto:bravel@bnl.gov" target="_blank">bravel@bnl.gov</a><br>
<br>
National Institute of Standards and Technology<br>
Synchrotron Science Group at NSLS-II<br>
Building 535A<br>
Upton NY, 11973<br>
<br>
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