[Ifeffit] How to identify Mn Mn Corner edge paths in Artemis
Sathish Mayanna
satty334 at gmail.com
Tue Jan 7 04:59:03 CST 2014
Dear all
I am sorry for disturbing you all again, since I am self learning to fit
multiple scattering for biogenic Mn oxides in Artemis, I am quite lost in
understanding the basics of Mn Mn corner sharing path.
All reports are included Mn-Mn Corner at ~ 3.4 A, which I cannot find in my
Feff calcuation for Phyllomanganate layer (Na-Birnessite) model. Below are
the crystallographic information of Na birnessite I used (*also available
in the attachment*), Na is excluded.
A = 5.174 B = 2.850 C = 7.336 and angles 90, 103.18 and 90 for alpha, beta,
gamma respectively
Parameters
X Y Z
Mn 0 0 0
O1 0.37600 0 0.1330
I have two questions
1) How to identify the Mn Mn corner paths from the Paths result.
2) Where can I find the Coordination Number for Mn Mn Corner, If i see in
eg. Webb et al., 2005 (
http://www.intl-ammin.geoscienceworld.org/content/90/8-9/1342.short) the
CN numbers for Mn-Mn Corner is 0.6(1.0) or 0.8(8), what does the number
represent in the brackets?
It will be looking forward for your help.
Regards
--
Sathish
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