Dear All,
I am treating the neutron data of Cr3.15Ti1.85Te8 with
the Fullprof.
Cr3.15Ti1.85Te8 crystallizes in a monoclinic system
with space group F2/m.
There are four crystallographic sites for the metal
atoms Cr/Ti from X-ray powder diffraction data.
M1: 4a, partially occupied;
M2: 8h, fully occupied;
M3: 8i, fully occupied;
M4: 8e, partially occupied;
The structure is related to the NiAs-type structure
with M2, M3 constituting the full metal layers and
with M1, M4 making up the metal deficient layers.
The issue is to answer the site preference for Cr or
Ti.
My question is how to set the code in the pcr file
that can refine the sof for Cr/Ti with constraints
that overall stoichiometry be maintained.
For example, Model 1: Ti atoms occupy only the fully
occupied position M2, M3; Model 2: Ti atoms occupy all
the 4 crystallographic sites.
I will greatly appreciate you for giving me your
answers or send me an example pcr file that treat the
similar problem.
Thanks.
My email address: [EMAIL PROTECTED]
With best regards,
Zhongle Huang
Institute of Inorganic Chemistry
CAU Kiel, Germany
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