I have recorded X-ray diffraction (XRD) patterns of the Ca-ZrO2 (Powder and Ceramics) using Cu-Kα radiation (λ = 0.154 nm). The sample contains only the tetragonal phase. I want to refine using Rietveld refinement.
You need to do a bit of research yourself!
Just search for tetragonal zirconia, and you will find the original paper on the crystal structure of tetragonal Zirconia from November 1962 or you will find web pages with the crystal structure of tetragonal Zirconia, respectively the papers by Hans Boysen et al. on tetragonal zirconia. Search for open crystallographic data bases they contain a multitude of openly available CIF files.
What do you know about the structure of tetragonally stabilized zirconia? Do you have any idea where the Calcium goes in relationship to Zirconium?
Rajan,
that is the monoclinic phase of ZrO2, i.e. the mineral Baddeleyit.
In all doped phases of zirconia, the dopant metel (Ca, Y, Yt etc) takes on the same place as Zr.
Tetragonal Zirconia crystallizes in P42/nmc, with
a=3.5916 c=5.179
Zr at 0.75 0.25 0.25
O at 0.25 0.25 0.454
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