Structural relations between weberite and zirconolite polytypes—refinements of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 |
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Authors: | I.E. Grey W.G. Mumme R.S. Roth |
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Affiliation: | a CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australiab Department of Chemistry, Monash University, Clayton, Victoria 3168, Australiac National Institute of Standards and Technology, Gaithersburg, MD 20899, USAd Australian Nuclear Science and Technology Organisation, Menai NSW 2234, Australia |
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Abstract: | New weberite-type Ca2Ta2O7 and zirconolite-type CaZrTi2O7 polytypes have been prepared by doping with Nd/Zr and Th/Al, respectively, and their structures have been refined using single-crystal X-ray diffraction intensity data. The 3T zirconolite polytype, Ca0.8Ti1.35Zr1.3Th0.15Al0.4O7, has a=7.228(1), c=16.805(1) Å. The 3T weberite-type polytype, Ca1.92Ta1.92Nd0.08Zr0.08O7, has a=7.356(1), c=18.116(1) Å. Both 3T polytypes have space group P3121, Z=6. The 4M Ca2Ta2O7 polytype has the same composition, from electron microprobe analyses, as the 3T polytype, and has cell parameters: a=12.761(1), b=7.358(1), c=24.565(1) Å, β=100.17(1)°, space group C2, Z=16. The structural relationships between the different zirconolite and weberite polytypes are discussed. A consideration of the structures from the viewpoint of anion-centered tetrahedral arrays shows that zirconolite can be considered as an anion-deficient fluorite derivative phase. However, the fluorite-type topology of edge-shared OM4 tetrahedra is not maintained in the Ca2Ta2O7 weberite-type polytypes, even though they have a fluorite-like fcc packing of metal atoms. One of the oxygen atoms moves from a tetrahedral Ta3Ca interstice to an adjacent Ta2Ca4 octahedral interstice in the weberite polytypes. |
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