New Oxide-Ion Conductor SrYbInO4 with Partially Cation-Disordered CaFe2O4‑Type Structure

In the present work, we have discovered a new oxide-ion conductor SrYbInO4 with CaFe2O4-type structure. SrYbInO4 is the first example of CaFe2O4-type pure oxide-ion conductors where the oxide-ion conduction is dominant. It was found that the activation energy for the oxide-ion conduction of SrYbInO4...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2017-10, Vol.121 (39), p.21272-21280
Main Authors: Fujimoto, Ayaka, Yashima, Masatomo, Fujii, Kotaro, Hester, James R
Format: Article
Language:English
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Summary:In the present work, we have discovered a new oxide-ion conductor SrYbInO4 with CaFe2O4-type structure. SrYbInO4 is the first example of CaFe2O4-type pure oxide-ion conductors where the oxide-ion conduction is dominant. It was found that the activation energy for the oxide-ion conduction of SrYbInO4 of 1.76(13) eV is lower than that of a mixed conductor CaFe2O4 of 3.3 eV. Rietveld analysis of neutron and synchrotron X-ray diffraction data and density functional theory (DFT)-based calculations revealed that the crystal structure of the new material SrYbInO4 consists of Sr and two types of double octahedra, B 2O10 and C 2O10. Here, B and C are Yb0.574(2)In0.426(2) and In0.574(2)Yb0.426(2), respectively, which indicates partial Yb/In occupational disorder. Both B 2O10 and C 2O10 double octahedra form infinite columns along the b axis. The bond valence-based energy landscape of an O2– test ion indicates one-dimensional diffusion of oxide ions along the edges of double octahedra in the b direction.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.7b07911