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Structural complexity of Y6BO12 fluorite-related ternary oxides
Univ Paris Saclay, France.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Univ Liverpool, England.
Univ Tennessee, TN 37996 USA.
2021 (English)In: MRS Advances, ISSN 2731-5894, Vol. 6, no 4-5, p. 107-111Article in journal (Refereed) Published
Abstract [en]

Oxides with generic stoichiometry M7O12 occupy, in a generic phase diagram, an intermediate place between fluorite and bixbyite structure types. Their structure is derived from the ideal fluorite structure, and it is characterized by a more or less pronounced ordering of the O vacancies within the average fluorite sublattice. We believe that ternary oxides with this kind of formula provide interesting degrees of flexibility for understanding the structural characteristic of these structures in the context of fission product stabilization in nuclear fuels and in the field of actinide waste forms as well. We would like to discuss the structural characteristics of the chemical bonds in ternary systems consisting of trivalent and hexavalent cations. Eventually, in compounds with generic formula Y6B+6O12, the B cation can be either a transition metal (W, Mo) or hexavalent uranium. We believe that studying the polyhedron of the sevenfold coordinated Y ion is particularly interesting to understand the flexibility of the chemical bonds: it is often described in the literature as a mono-capped trigonal prism, with bond lengths exhibiting an extremely large dispersion, ranging for instance from 2.19 to 2.70 angstrom in Y6WO12. We would discuss the implications of this large dispersion of distances on the chemical bond characteristics and compare DFT models with established experimental knowledge on pristine and irradiated specimens. Graphic abstract

Place, publisher, year, edition, pages
SPRINGER HEIDELBERG , 2021. Vol. 6, no 4-5, p. 107-111
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-174969DOI: 10.1557/s43580-021-00038-9ISI: 000625624600001Scopus ID: 2-s2.0-85102053985OAI: oai:DiVA.org:liu-174969DiVA, id: diva2:1543867
Available from: 2021-04-13 Created: 2021-04-13 Last updated: 2025-02-10Bibliographically approved

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CiteExportLink to record
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