Study of oxygen ion diffusion in (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33–δ through in-situ neutron diffractions at 300 and 720K

Itoh, Takanori; Hirai, Takene; Yamashita, Jun‐ichi; Watanabe, Syouji; Kawata, Etsuya; Kitamura, Naoto; Idemoto, Yasushi; Igawa, Naoki

doi:10.1016/j.physb.2010.01.109

Cited by 17 publications

(13 citation statements)

References 30 publications

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“…The estimated values of s 2 were fixed for EXAFS fitting procedure, because the strong correlations are known between N i and s 2 . This may be validated by former studies using the TG, XRD, and neutron diffraction results [7,[19][20][21][22]; the values of N i , i.e., the amount of oxygen vacancy (d) change more readily than s during the reduction. Table 5 shows the examples of the oxygen content (3À d), s 2 , S 0 2 , and the reliability factor (R-factor) estimated by EXAFS analysis.…”

Section: Relationship Between the Valence And K-edge Energy Of Co And Fementioning

confidence: 62%

“…We have previously analyzed the oxygen ion electron conduction mechanism with Rietveld refinements and the maximum entropy method, using synchrotron X-ray and neutron diffraction data [20][21][22]. These techniques, however, observed only the average information for the cathode materials and/or B site, and did not identify information regarding each element at the B site.…”

Section: Introductionmentioning

confidence: 99%

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Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Itoh

Nakayama

2012

Journal of Solid State Chemistry

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Section: Relationship Between the Valence And K-edge Energy Of Co And Fementioning

confidence: 62%

Section: Introductionmentioning

confidence: 99%

Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Itoh

Nakayama

2012

Journal of Solid State Chemistry

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“…This result is consistent with that of Yashima et al using neutron diffraction. 43,44,[47][48][49][50][51][52][53] In this present work, the electron density and the covalency at (La, Sr)-O and Co-O planes for LSC is discussed by MEM analysis. 43,44 3.3.…”

Section: Atomic Displacement Parametersmentioning

confidence: 95%

“…Electron density estimated by the maximum entropy method MEM analysis is one of the methods for estimating electron density using experimental data. 49 This information is sufficient to qualify for further discussion on MEM electron densities for these systems. 43,44,[47][48][49][50][51][52][53] In this present work, the electron density and the covalency at (La, Sr)-O and Co-O planes for LSC is discussed by MEM analysis.…”

Section: Atomic Displacement Parametersmentioning

confidence: 97%

Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

et al. 2015

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The mechanism of mixed ionic-electronic conduction (MIEC) for (La 1Àx Sr x )CoO 3Àd (LSC) (x ¼ 0.00-0.50) was investigated by experimental as well as theoretical studies which included Rietveld refinements, maximum entropy method (MEM) analysis, X-ray absorption spectroscopy, and first principles calculations (FPCs). The correlations among MIEC, structural parameters, i.e., the bond length, the bond angle, electron density, and the spin configuration, were discussed from the practical results. Moreover, these correlations were verified by FPC, and interpreted by the band structure and the total energy of LSC. The electronic conductivity was affected by the Co-O-Co bond angle, electron densities, and the spin state. In particular, the spin transition from the low to high spin state was accompanied by the cross-over from semiconductor to metallic at x ¼ 0.15. Concerning the oxide ion diffusion, LSC has large anisotropic atomic displacement parameters of the oxide ion sites, in the vertical direction of the Co-O bond, which associate with the high oxide ion diffusion. The total energy of LSC during the migration of the oxide ion was also calculated with varying Sr content, lattice parameters, and symmetries by using FPC. Consequently, the symmetry of LSC is more effective to reduce the activation energy of oxide ion diffusion than Sr content and lattice parameters.

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“…Therefore, significant structural information could be obtained by combining the two techniques, and this structural information could be related to O-ion and electron-hole transport. Thus, for example, the effects of oxygen vacancies on structures and the determination of the O-diffusion path in perovskites and related structures such as Ba 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 3À (McIntosh et al, 2006;Itoh et al, 2009Itoh et al, , 2010, SrFeO x (Schmidt & Campbell, 2002), NdBaCo 2 O 5+x (Hu et al, 2012), PrBaCo 2 O 5+ (Chen et al, 2013) and Sr 3 Fe(Fe,Co,Ni)O 6+ (Mogni et al, 2009) were studied from in situ neutron diffraction techniques.…”

Section: Introductionmentioning

confidence: 99%

Effect of cationic order–disorder on the transport properties of LaBaCo₂O_6–δand La_0.5Ba_0.5CoO_3–δperovskites

et al. 2014

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A‐site cationic ordered LaBaCo2O6−δ and disordered La0.5Ba0.5CoO3−δ perovskite phases were obtained by solid state reaction. Their structural properties were studied at room temperature and 673 K, by combining powder diffraction techniques, X‐ray diffraction and neutron powder diffraction with an independent determination of the oxygen content of the samples by thermogravimetry. La0.5Ba0.5CoO3−δ exhibits cubic symmetry with cations randomly distributed, whereas LaBaCo2O6−δ shows tetragonal symmetry with the La3+ and Ba2+ ions distributed in alternating layers. The diffraction data were analyzed using the Rietveld method and different structural and microstructural models. Bond valence and Fourier methods were used to determine bond distances and neutron/electron density maps. LaBaCo2O6−δ exhibits a higher concentration of oxygen vacancies than La0.5Ba0.5CoO3−δ, because the O atom is weakly bonded to the LaO layers. The anisotropic atomic displacement and the neutron density distribution suggest a two‐dimensional O‐migration path for LaBaCo2O6−δ and a three‐dimensional path for La0.5Ba0.5CoO3−δ.The mechanism of electrical conductivity is via electron holes with high mobilities (μLa0.5Ba0.5CoO3−δ = 2.49 cm2 V−1 s−1 and μLaBaCo2O6−δ = 1.48 cm2 V−1 s−1 at room temperature) and low activation energy (EaLaBaCo2O6−δ = 0.019 eV and EaLa0.5Ba0.5CoO3−δ = 0.030 eV). It has also been found that the higher electronic and ionic conductivities in La0.5Ba0.5CoO3−δ compared to those in LaBaCo2O6−δ are due to the higher dimensionality of transport and to greater overlapping between the Co 3d and O 2p orbitals.

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Study of oxygen ion diffusion in (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33–δ through in-situ neutron diffractions at 300 and 720K

Cited by 17 publications

References 30 publications

Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

Effect of cationic order–disorder on the transport properties of LaBaCo₂O_6–δand La_0.5Ba_0.5CoO_3–δperovskites

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Study of oxygen ion diffusion in (Ba0.5Sr0.5)(Co0.8Fe0.2)O2.33–δ through in-situ neutron diffractions at 300 and 720K

Cited by 17 publications

References 30 publications

Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Using in situ X-ray absorption spectroscopy to study the local structure and oxygen ion conduction mechanism in (La0.6Sr0.4)(Co0.2Fe0.8)O3−δ

Correlation between structure and mixed ionic–electronic conduction mechanism for (La1−xSrx)CoO3−δ using synchrotron X-ray analysis and first principles calculations

Effect of cationic order–disorder on the transport properties of LaBaCo2O6–δand La0.5Ba0.5CoO3–δperovskites

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Correlation between structure and mixed ionic–electronic conduction mechanism for (La_1−xSr_x)CoO_3−δ using synchrotron X-ray analysis and first principles calculations

Effect of cationic order–disorder on the transport properties of LaBaCo₂O_6–δand La_0.5Ba_0.5CoO_3–δperovskites