Neutron powder diffraction study and DFT calculations on the structure of Zr10Sc4O26

Stefanie Meyer; Eberhard Schweda; Neil Jesus Martinez Meta; Hans Boysen; Markus Hoelzel; Thomas Bredow

doi:10.1524/zkri.2009.1218

Published by De Gruyter (O) December 4, 2009

Neutron powder diffraction study and DFT calculations on the structure of Zr₁₀Sc₄O₂₆

Stefanie Meyer , Eberhard Schweda , Neil Jesus Martinez Meta , Hans Boysen , Markus Hoelzel and Thomas Bredow

From the journal Zeitschrift für Kristallographie

https://doi.org/10.1524/zkri.2009.1218

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Abstract

Powder neutron diffraction was used to investigate Zr₁₀Sc₄O₂₆, the so called γ-phase in the zirconia scandia system. This fluorite related anion deficient compound with composition MX_1.86 crystallizes in space group R-3 and lattice constants a = 952.7(3) pm and c = 1745.3(4) pm. Anion vacancies are inserted on the 6c sites in R-3. The neutron data as well as the periodic density-functional calculations performed count for a divacancy model. The paired defect is more stable by 29 kJ/mol than any model with unpaired vacancies including the model with the 1/2[111]_F (index F = fluorite) vacancy separation along an empty anion cube.

Keywords: Anion deficient fluorite; DFT calculations; Zirconium scandium oxide; Powder diffraction structure analysis; Neutron scattering

^* Correspondence address: Universität Tübingen, Institut für Anorganische Chemie, Auf der Morgenstelle 18, 72076 Tübingen, Deutschland, eberhard.schweda@uni-tuebingen.de

Published Online: 2009-12-04

Published in Print: 2009-12

Neutron powder diffraction study and DFT calculations on the structure of Zr₁₀Sc₄O₂₆

Abstract

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