A comprehensive examination of the local- and long-range structure of Sb6O13 pyrochlore oxide

The crystal structure of the Sb 6 O 13 oxide, exhibiting a defect pyrochlore crystal structure with atomic vacancies, has been studied using a complete set of state-of-the-art techniques. The degree of antimony disproportionation in Sb 3+ and Sb 5+ valence states has been directly determined around...

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Bibliographic Details
Published in:Scientific reports 2020-10, Vol.10 (1), p.16956-16956, Article 16956
Main Authors: Mayer, S. F., Rodrigues, J. E., Marini, C., Fernández-Díaz, M. T., Falcón, H., Asensio, M. C., Alonso, J. A.
Format: Article
Language:English
Subjects:
639/301/119/1002
639/301/299/891
639/301/299/893
Catalysis
Chemical Physics
Chemical Sciences
Cristallography
Humanities and Social Sciences
Inorganic chemistry
Material chemistry
multidisciplinary
Nonlinear Sciences
Physics
Science
Science (multidisciplinary)
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Summary:The crystal structure of the Sb 6 O 13 oxide, exhibiting a defect pyrochlore crystal structure with atomic vacancies, has been studied using a complete set of state-of-the-art techniques. The degree of antimony disproportionation in Sb 3+ and Sb 5+ valence states has been directly determined around 36% and 64%, respectively, using X-ray absorption near edge structure (XANES). These findings are in excellent agreement with our Rietveld analysis of synchrotron X-ray (SXRD) and neutron powder diffraction (NPD) results. Moreover, the highly distorted Sb 3+ coordination due to its lone electron pair has been critically revisited. The bonding distances and coordination of Sb 3+ and Sb 5+ species closely agree with an extensive dynamic and crystallographic determination using the Extended X-ray Absorption Fine Structure (EXAFS) technique. Most importantly, the specific local disorder of the two distinctive Sb ions has been crosschecked monitoring their unusual Debye–Waller factors.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-020-73860-0