Synthesis and temperature dependence of the crystal structure of proton conductor BaZr0.1Ce0.7Y0.1Yb0.1O3-δ (BZCYYb1711) by combined neutron and X-ray diffraction

Synthesis and temperature dependence of the crystal structure of proton conductor BaZr0.1Ce0.7Y0.1Yb0.1O3-δ (BZCYYb1711) by combined neutron and X-ray diffraction

BaZr0.1Ce0.7Y0.1Yb0.1O3-δ is a widely studied proton conductor for solid oxide fuel cells but its structure has not been examined in detail. In this study, we synthesized a pure, well-crystallized BaZr0.1Ce0.7Y0.1Yb0.1O3-δ powder via a glycine-nitrate process. Using Rietveld analysis on X-ray and ne...

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Bibliographic Details
Published in:Solid state ionics Vol. 417; p. 116682
Main Authors: Hamze, Lozane, Suard, Emmanuelle, Joubert, Olivier, Quarez, Eric
Format: Journal Article
Language:English
Published: Elsevier B.V 01-12-2024
Elsevier
Subjects:
BZCYYb1711
Chemical Sciences
Neutron diffraction
Phase transition
Physics
Structure
Structure
Neutron diffraction
BZCYYb1711
Phase transition
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Summary:BaZr0.1Ce0.7Y0.1Yb0.1O3-δ is a widely studied proton conductor for solid oxide fuel cells but its structure has not been examined in detail. In this study, we synthesized a pure, well-crystallized BaZr0.1Ce0.7Y0.1Yb0.1O3-δ powder via a glycine-nitrate process. Using Rietveld analysis on X-ray and neutron diffraction powder patterns collected both at room temperature and at elevated temperatures, we investigate the crystal structure of BaZr0.1Ce0.7Y0.1Yb0.1O3-δ. At room temperature, the sample exhibits I4/mcm tetragonal symmetry, with cell parameters of a = 6.14911(7) Å and c = 8.87903(14) Å. The structure of BaZr0.1Ce0.7Y0.1Yb0.1O3-δ can be described by a distortion of the ideal cubic perovskite (ap), resulting from the cooperative tilt of the (Zr,Ce,Y,Yb)O6 octahedra along the [001]p axis (tilt system a0a0c−). Within the octahedra, it consists of a disordered arrangement of Zr, Ce, Y, and Yb atoms with an average distance (Zr,Ce,Y,Yb)-O of 2.219 Å. At around 650 °C, BaZr0.1Ce0.7Y0.1Yb0.1O3-δ undergoes a phase transition to the primitive cubic structure Pm3¯m. This transition is characterized by a progressive decrease in the tilt angle, indicating a continuous phase transition, and is tricritical in nature. Crystallographic data for BaZr0.1Ce0.7Y0.1Yb0.1O3-δ obtained from neutron data have been deposited at the Cambridge Crystallographic Data Centre, CSD 2341244 (room temperature) and CSD 2341246–2341252 (100 to 700 °C). •Pure, well-crystallized BZCYYb1711 powder was prepared by the glycine-nitrate process.•X-ray and neutron Rietveld refinements reveal that BZCYYb1711 crystallizes in the I4/mcm space group at room temperature.•BZCYYb1711 undergoes an I4/mcm ↔ Pm3¯m transition around 650 °C, linked to the suppression of cooperative octahedral tilting.
ISSN:0167-2738
1872-7689
DOI:10.1016/j.ssi.2024.116682