Dear All,
I am trying to do Rietveld refinement of Zirconium using GSAS. Its space group is p 63/mmc (194). It is a hexagonal closed packed system with two atoms per unit cell. Position of the one atom is (0, 0, 0) and that of the other is (2/3, 1/3, 1/2).
I am also giving the atom coordinates i.e. x,y,z as (0, 0, 0) for Zr1 and (0.666, 0.333, 0.5) for ZR2 in GSAS.
I think I am doing wrong because it is giving very bad result..
Please suggest what should I give as the atom coordinates.
Thanking you all.
Regards,
Apu
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Apu Sarkar
Research Fellow
Variable Energy Cyclotron Centre
Kolkata 700 064
phone: 91-33-2337-1230 (extn. 3190)
Fax: 91-33-2334-6871
INDIA
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