The Electrical and Structural Characterization of Ba3Mo1-xNb1+xO8.5-x/2: The relationship between mixed coordination, polyhedral distortion and the ionic conductivity of Ba3MoNbO8.5

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Abstract

The electrical and structural properties of the series Ba3Mo1-xNb1+xO8.5-x/2 (x = 0.0, 0.1, 0.2, 0.3) have been determined. Ba3Mo1-xNb1+xO8.5-x/2 crystallises in a hybrid of the 9R hexagonal perovskite and palmierite structures, in which (Mo/Nb)O4 and (Mo/Nb)O6 units coexist within the structure. Nb substitutes preferentially at the octahedral site so that the ratio of (Mo/Nb)O4 tetrahedra to (Mo/Nb)O6 octahedra decreases with increasing x resulting in a reduction in the magnitude of the ionic conductivity from 1.3 × 10-6 S cm-1 for x = 0.0 to 1.1 × 10-7 S cm-1 for x = 0.3 at 300 °C. However upon heating the conductivities of the solid solution converge, which suggests that the unusual thermal structural rearrangement previously reported for Ba3MoNbO8 preserves the high temperature conductivity. The results demonstrate that the presence of (Mo/Nb)O4 tetrahedra with non-bridging apical oxygen atoms is an important prerequisite for the ionic conduction observed in the Ba3MoNbO8.5 system.
Original languageEnglish
Pages (from-to)10505-10512
Number of pages8
JournalInorganic Chemistry
Volume56
Issue number17
Early online date17 Aug 2017
DOIs
Publication statusPublished - 2017

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Ionic conduction
Ionic conductivity
tetrahedrons
ion currents
Structural properties
Solid solutions
Electric properties
Oxygen
Heating
Atoms
conductivity
oxygen atoms
solid solutions
electrical properties
substitutes
conduction
Temperature
heating
Hot Temperature
perovskite

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@article{849b8a520d5144ea84169d352f14aa2d,
title = "The Electrical and Structural Characterization of Ba3Mo1-xNb1+xO8.5-x/2: The relationship between mixed coordination, polyhedral distortion and the ionic conductivity of Ba3MoNbO8.5",
abstract = "The electrical and structural properties of the series Ba3Mo1-xNb1+xO8.5-x/2 (x = 0.0, 0.1, 0.2, 0.3) have been determined. Ba3Mo1-xNb1+xO8.5-x/2 crystallises in a hybrid of the 9R hexagonal perovskite and palmierite structures, in which (Mo/Nb)O4 and (Mo/Nb)O6 units coexist within the structure. Nb substitutes preferentially at the octahedral site so that the ratio of (Mo/Nb)O4 tetrahedra to (Mo/Nb)O6 octahedra decreases with increasing x resulting in a reduction in the magnitude of the ionic conductivity from 1.3 × 10-6 S cm-1 for x = 0.0 to 1.1 × 10-7 S cm-1 for x = 0.3 at 300 °C. However upon heating the conductivities of the solid solution converge, which suggests that the unusual thermal structural rearrangement previously reported for Ba3MoNbO8 preserves the high temperature conductivity. The results demonstrate that the presence of (Mo/Nb)O4 tetrahedra with non-bridging apical oxygen atoms is an important prerequisite for the ionic conduction observed in the Ba3MoNbO8.5 system.",
author = "Sacha Fop and Wildman, {Eve J.} and Skakle, {Jan M. S.} and Clemens Ritter and McLaughlin, {Abbie C.}",
note = "This research was supported by the Northern Research Partnership and the University of Aberdeen. We also acknowledge STFC-GB for provision of beamtime at the ILL.",
year = "2017",
doi = "10.1021/acs.inorgchem.7b01488",
language = "English",
volume = "56",
pages = "10505--10512",
journal = "Inorganic Chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "17",

}

TY - JOUR

T1 - The Electrical and Structural Characterization of Ba3Mo1-xNb1+xO8.5-x/2

T2 - The relationship between mixed coordination, polyhedral distortion and the ionic conductivity of Ba3MoNbO8.5

AU - Fop, Sacha

AU - Wildman, Eve J.

AU - Skakle, Jan M. S.

AU - Ritter, Clemens

AU - McLaughlin, Abbie C.

N1 - This research was supported by the Northern Research Partnership and the University of Aberdeen. We also acknowledge STFC-GB for provision of beamtime at the ILL.

PY - 2017

Y1 - 2017

N2 - The electrical and structural properties of the series Ba3Mo1-xNb1+xO8.5-x/2 (x = 0.0, 0.1, 0.2, 0.3) have been determined. Ba3Mo1-xNb1+xO8.5-x/2 crystallises in a hybrid of the 9R hexagonal perovskite and palmierite structures, in which (Mo/Nb)O4 and (Mo/Nb)O6 units coexist within the structure. Nb substitutes preferentially at the octahedral site so that the ratio of (Mo/Nb)O4 tetrahedra to (Mo/Nb)O6 octahedra decreases with increasing x resulting in a reduction in the magnitude of the ionic conductivity from 1.3 × 10-6 S cm-1 for x = 0.0 to 1.1 × 10-7 S cm-1 for x = 0.3 at 300 °C. However upon heating the conductivities of the solid solution converge, which suggests that the unusual thermal structural rearrangement previously reported for Ba3MoNbO8 preserves the high temperature conductivity. The results demonstrate that the presence of (Mo/Nb)O4 tetrahedra with non-bridging apical oxygen atoms is an important prerequisite for the ionic conduction observed in the Ba3MoNbO8.5 system.

AB - The electrical and structural properties of the series Ba3Mo1-xNb1+xO8.5-x/2 (x = 0.0, 0.1, 0.2, 0.3) have been determined. Ba3Mo1-xNb1+xO8.5-x/2 crystallises in a hybrid of the 9R hexagonal perovskite and palmierite structures, in which (Mo/Nb)O4 and (Mo/Nb)O6 units coexist within the structure. Nb substitutes preferentially at the octahedral site so that the ratio of (Mo/Nb)O4 tetrahedra to (Mo/Nb)O6 octahedra decreases with increasing x resulting in a reduction in the magnitude of the ionic conductivity from 1.3 × 10-6 S cm-1 for x = 0.0 to 1.1 × 10-7 S cm-1 for x = 0.3 at 300 °C. However upon heating the conductivities of the solid solution converge, which suggests that the unusual thermal structural rearrangement previously reported for Ba3MoNbO8 preserves the high temperature conductivity. The results demonstrate that the presence of (Mo/Nb)O4 tetrahedra with non-bridging apical oxygen atoms is an important prerequisite for the ionic conduction observed in the Ba3MoNbO8.5 system.

UR - http://pubs.acs.org/paragonplus/copyright/jpa_form_a.pdf

U2 - 10.1021/acs.inorgchem.7b01488

DO - 10.1021/acs.inorgchem.7b01488

M3 - Article

VL - 56

SP - 10505

EP - 10512

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 17

ER -