Ionic Conductivity, Structure and Oxide Ion Migration Pathway in Fluorite-Based Bi8La10O27

Y Li; TP Hutchinson; X Kuang; Peter Slater; MR Johnson; IR Evans

doi:10.1021/cm901770n

Ionic Conductivity, Structure and Oxide Ion Migration Pathway in Fluorite-Based Bi8La10O27

Y Li, TP Hutchinson, X Kuang, Peter Slater, MR Johnson, IR Evans

Chemistry

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Abstract

The oxide ion conductor bismuth lanthanum oxide Bi8La10O27 was studied by a combination of experimental and computational methods, including variable temperature X-ray and neutron diffraction, impedance spectroscopy, and ab initio molecular dynamics simulations. Bi8La10O27 can be readily prepared by conventional solid state routes, and it crystallizes as a fluorite-related Superstructure in space group Immm. It is stable up to 1000 degrees C, and it does not undergo any clear structural phase transition in this temperature region. Bi8La10O27 exhibits oxide ion conductivity of 10(-3)-10(-2) S/cm between 600 degrees C and 1000 degrees C and a decrease of the activation energy from 0.869(8) eV below 600 degrees C to 0.722(3) eV above this temperature, presumably associated with increased mobility of oxide ions due to their local disordering. Ab initio molecular dynamics simulations provide a valuable insight into the conduction process in Bi8La10O27 and identify the crystallographic sites involved in the conduction pathway.

Original language	English
Pages (from-to)	4661-4668
Number of pages	8
Journal	Chemistry of Materials
Volume	21
Issue number	19
DOIs	https://doi.org/10.1021/cm901770n
Publication status	Published - 1 Oct 2009

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title = "Ionic Conductivity, Structure and Oxide Ion Migration Pathway in Fluorite-Based Bi8La10O27",

abstract = "The oxide ion conductor bismuth lanthanum oxide Bi8La10O27 was studied by a combination of experimental and computational methods, including variable temperature X-ray and neutron diffraction, impedance spectroscopy, and ab initio molecular dynamics simulations. Bi8La10O27 can be readily prepared by conventional solid state routes, and it crystallizes as a fluorite-related Superstructure in space group Immm. It is stable up to 1000 degrees C, and it does not undergo any clear structural phase transition in this temperature region. Bi8La10O27 exhibits oxide ion conductivity of 10(-3)-10(-2) S/cm between 600 degrees C and 1000 degrees C and a decrease of the activation energy from 0.869(8) eV below 600 degrees C to 0.722(3) eV above this temperature, presumably associated with increased mobility of oxide ions due to their local disordering. Ab initio molecular dynamics simulations provide a valuable insight into the conduction process in Bi8La10O27 and identify the crystallographic sites involved in the conduction pathway.",

author = "Y Li and TP Hutchinson and X Kuang and Peter Slater and MR Johnson and IR Evans",

year = "2009",

month = oct,

day = "1",

doi = "10.1021/cm901770n",

language = "English",

volume = "21",

pages = "4661--4668",

journal = "Chemistry of Materials",

issn = "1520-5002",

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TY - JOUR

T1 - Ionic Conductivity, Structure and Oxide Ion Migration Pathway in Fluorite-Based Bi8La10O27

AU - Li, Y

AU - Hutchinson, TP

AU - Kuang, X

AU - Slater, Peter

AU - Johnson, MR

AU - Evans, IR

PY - 2009/10/1

Y1 - 2009/10/1

N2 - The oxide ion conductor bismuth lanthanum oxide Bi8La10O27 was studied by a combination of experimental and computational methods, including variable temperature X-ray and neutron diffraction, impedance spectroscopy, and ab initio molecular dynamics simulations. Bi8La10O27 can be readily prepared by conventional solid state routes, and it crystallizes as a fluorite-related Superstructure in space group Immm. It is stable up to 1000 degrees C, and it does not undergo any clear structural phase transition in this temperature region. Bi8La10O27 exhibits oxide ion conductivity of 10(-3)-10(-2) S/cm between 600 degrees C and 1000 degrees C and a decrease of the activation energy from 0.869(8) eV below 600 degrees C to 0.722(3) eV above this temperature, presumably associated with increased mobility of oxide ions due to their local disordering. Ab initio molecular dynamics simulations provide a valuable insight into the conduction process in Bi8La10O27 and identify the crystallographic sites involved in the conduction pathway.

AB - The oxide ion conductor bismuth lanthanum oxide Bi8La10O27 was studied by a combination of experimental and computational methods, including variable temperature X-ray and neutron diffraction, impedance spectroscopy, and ab initio molecular dynamics simulations. Bi8La10O27 can be readily prepared by conventional solid state routes, and it crystallizes as a fluorite-related Superstructure in space group Immm. It is stable up to 1000 degrees C, and it does not undergo any clear structural phase transition in this temperature region. Bi8La10O27 exhibits oxide ion conductivity of 10(-3)-10(-2) S/cm between 600 degrees C and 1000 degrees C and a decrease of the activation energy from 0.869(8) eV below 600 degrees C to 0.722(3) eV above this temperature, presumably associated with increased mobility of oxide ions due to their local disordering. Ab initio molecular dynamics simulations provide a valuable insight into the conduction process in Bi8La10O27 and identify the crystallographic sites involved in the conduction pathway.

U2 - 10.1021/cm901770n

DO - 10.1021/cm901770n

M3 - Article

SN - 1520-5002

VL - 21

SP - 4661

EP - 4668

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 19

ER -

Ionic Conductivity, Structure and Oxide Ion Migration Pathway in Fluorite-Based Bi8La10O27

Abstract

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