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The crystal structure of Ca7Zr7Ta6O36 refined using synchrotron-radiation data (1999)

Schmid, Siegbert ; Thompson, John G. ; Withers, Ray L. ; [et al.]

Copenhagen : International Union of Crystallography (IUCr)

Acta crystallographica 55 (1999), S. 313-320

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ISSN: 1600-5740

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: Single-crystal X-ray diffraction data [synchrotron radiation; λ = 1.2682 (4) Å] are used to solve and refine the crystal structure of heptacalcium hexatantalum heptazirconium hexatriacontaoxide, Ca7Zr7Ta6O36. The structure adopts space group Fddd with cell dimensions a = 36.394 (1), b = 7.3674 (5), c = 31.006 (2) Å. The structure was solved by direct methods. Refinement using 1299 unique reflections leads to final values of R = 0.031 and wR = 0.034. The refined metal-atom ordering scheme is far from fully ordered and reminiscent of the A/B metal-atom ordering characteristic of the pyrochlore structure type. Bond-valence sums are calculated to confirm the plausibility of the crystal chemistry of Ca7Zr7Ta6O36.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108768198014268

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