Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method

Avdeev, Maxim; Sale, Matthew; Adams, Stefan; Rao, R. Prasada

doi:10.1016/j.ssi.2012.02.014

Cited by 126 publications

(78 citation statements)

References 20 publications

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“…However, it is interesting to note that the shape of the percolating diffusion volume as estimated by the bond valence method is in close agreement with the lithium-ion distribution estimated by neutron diffraction data. 177 …”

Section: Volume Of Diffusion Pathwaymentioning

confidence: 99%

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

Bachman¹,

Muy²,

Grimaud³

et al. 2015

Chem. Rev.

1,890

1,656

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This Review is focused on ion-transport mechanisms and fundamental properties of solid-state electrolytes to be used in electrochemical energy-storage systems. Properties of the migrating species significantly affecting diffusion, including the valency and ionic radius, are discussed. The natures of the ligand and metal composing the skeleton of the host framework are analyzed and shown to have large impacts on the performance of solid-state electrolytes. A comprehensive identification of the candidate migrating species and structures is carried out. Not only the bulk properties of the conductors are explored, but the concept of tuning the conductivity through interfacial effects-specifically controlling grain boundaries and strain at the interfaces-is introduced. High-frequency dielectric constants and frequencies of low-energy optical phonons are shown as examples of properties that correlate with activation energy across many classes of ionic conductors. Experimental studies and theoretical results are discussed in parallel to give a pathway for further improvement of solid-state electrolytes. Through this discussion, the present Review aims to provide insight into the physical parameters affecting the diffusion process, to allow for more efficient and target-oriented research on improving solid-state ion conductors.

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Section: Volume Of Diffusion Pathwaymentioning

confidence: 99%

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

Bachman¹,

Muy²,

Grimaud³

et al. 2015

Chem. Rev.

1,890

1,656

View full text Add to dashboard Cite

show abstract

“…Thus, this method is effective for exploring a new structure family of ionic conductors. 46 38) were calculated using the softBV program.…”

Section: +mentioning

confidence: 99%

Crystal structure and electrical conductivity of BaR2ZnO5 (R = Sm, Gd, Dy, Ho, and Er)—a new structure family of oxide-ion conductors

Nakamura

Fujii

Niwa

et al. 2018

J. Ceram. Soc. Japan

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. In the present study, we have found a new structure family of oxide-ion conductors, BaY 2 CuO 5 -type (BaCuY 2 O 5 -type) BaR 2 ZnO 5 compounds (R = rare earths). BaR 2 ZnO 5 compounds with a BaY 2 CuO 5 -type structure were found to be good candidates for oxide-ion conductors by the bond-valence method. BaR 2 ZnO 5 compounds (R = Sm, Gd, Dy, Er, and Ho) were synthesized by solid-state reactions, and their electrical conductivities and crystal structures were investigated. Rietveld analyses of BaR 2 ZnO 5 (R = Sm, Gd, Dy, Er, and Ho) using synchrotron X-ray powder diffraction data gave good fitting for the BaY 2 CuO 5 -type structure. BaHo 2 ZnO 5 had the highest total electrical conductivity in air among BaR 2 ZnO 5 compounds (R = Sm, Gd, Dy, Er, Ho). Oxide-ion conduction was confirmed for BaHo 2 ZnO 5 by electrical conductivity measurements conducted under various oxygen partial pressures. Neutron powder diffraction data of BaHo 2 ZnO 5 were analyzed by the Rietveld method, and the oxide-ion conduction paths were investigated by the bond-valence method.

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“…Still any diffraction method can in a cation-disordered method only yield averaged results for an oxide ion pathway. Brown, Adams and Avdeev developed a facile methodology in which the bond valence of the targeted mobile ion can be derived from its crystal structure based on the hypothesis that the mobile ions will preferentially travel along pathways of lowest energy [53][54][55][56]. While the method has been applied widely to study cation migration pathways [53], it has only occasionally been applied to anion conductors [54,55].…”

Section: Resultsmentioning

confidence: 99%

“…Brown, Adams and Avdeev developed a facile methodology in which the bond valence of the targeted mobile ion can be derived from its crystal structure based on the hypothesis that the mobile ions will preferentially travel along pathways of lowest energy [53][54][55][56]. While the method has been applied widely to study cation migration pathways [53], it has only occasionally been applied to anion conductors [54,55]. Regions of low valence mismatch could be connected to form isosurfaces and they can be correlated to the ionic diffusion pathways in solid conductors [20,21,25,56,57].…”

Section: Resultsmentioning

confidence: 99%

Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba2Ca0.67M0.33NbO6−δ (M Mn, Fe, Co)

et al. 2016

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Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method

Cited by 126 publications

References 20 publications

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

Crystal structure and electrical conductivity of Ba<i>R</i><sub>2</sub>ZnO<sub>5</sub> (<i>R</i> = Sm, Gd, Dy, Ho, and Er)—a new structure family of oxide-ion conductors

Probing surface valence, magnetic property, and oxide ion diffusion pathway in B-site ordered perovskite-type Ba2Ca0.67M0.33NbO6−δ (M Mn, Fe, Co)

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