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Potassium Disorder in the Defect Pyrochlore KSbTeO6: A Neutron Diffraction Study

AuthorsAlonso, J. A. ; Mayer, Sergio F.; Falcon, Horacio ; Turrillas, Xavier ; Fernández-Díaz, M. T.
Issue Date13-Jan-2017
PublisherMultidisciplinary Digital Publishing Institute
CitationCrystals 7(1): 24 (2017)
AbstractKSbTeO<sub>6</sub> defect pyrochlore has been prepared from K<sub>2</sub>C<sub>2</sub>O<sub>4</sub>, Sb<sub>2</sub>O<sub>3</sub>, and 15% excess TeO<sub>2</sub> by solid-state reaction at 850 °C. Direct methods implemented in the software EXPO2013 allowed establishing the basic structural framework. This was followed by a combined Rietveld refinement from X-ray powder diffraction (XRD) and neutron powder diffraction (NPD) data, which unveiled additional structural features. KSbTeO<sub>6</sub> is cubic, <i>a</i> = 10.1226(7) Å, space group <inline-formula> <math display="inline"> <semantics> <mrow> <mi>F</mi> <mi>d</mi> <mover accent="true"> <mn>3</mn> <mo stretchy="true">¯</mo> </mover> <mi>m</mi> </mrow> </semantics> </math> </inline-formula>, Z = 8 and it is made of a mainly covalent framework of corner-sharing (Sb,Te)O<sub>6</sub> octahedra, with weakly bonded K<sup>+</sup> ions located within large cages. The large K-O distances, 3.05(3)–3.07(3) Å, and quite large anisotropic atomic displacement parameters account for the easiness of K<sup>+</sup> exchange for other cations of technological importance.
Publisher version (URL)http://doi.org/10.3390/cryst7010024
Identifiersdoi: 10.3390/cryst7010024
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