I have try to study the Fullproof refinements for both Bi4Ti3O12 and CaCu3Ti4O12 material. Most of the steps were studied in well. But dont have any idea about the fractional atomic coordinates (x,y,z values) and occupancy factor. So please suggest me how to fix the above said values. Otherwise, anybody have the pcr file for these components, please give me.
• CaCu3Ti4O12 : (data from Deschanvres, A; Raveau, B; Tollemer, F ; Bulletin de la Societe Chimique de France 1967, 1967, 4077-4078).
space group : Im-3m
Label x y z Occ
Ca 0.0 0.0 0.0 0.0208
Cu 0.0 0.5 0.5 0.0625
Ti 0.25 0.25 0.25 0.08333
O 0.0 0.25 0.25 0.25
• Bi4Ti3O12 : Chem. Mater. 1999, 11, 3359-3364
best wishes,
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