Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study

Jinlong Zhu; Yonggang Wang; Shuai Li; John W. Howard; Jörg Neuefeind; Yang Ren; Hui Wang; Chengdu Liang; Wenge Yang; Ruqiang Zou; Changqing Jin; Yusheng Zhao

doi:10.1021/acs.inorgchem.6b00444

Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na₃OBr and Na₄OI₂: An in Situ Neutron Diffraction Study

Jinlong Zhu, Yonggang Wang, Shuai Li, John W. Howard, Jörg Neuefeind, Yang Ren, Hui Wang, Chengdu Liang, Wenge Yang, Ruqiang Zou, Changqing Jin, Yusheng Zhao

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Abstract

Na-rich antiperovskites are recently developed solid electrolytes with enhanced sodium ionic conductivity and show promising functionality as a novel solid electrolyte in an all solid-state battery. In this work, the sodium ionic transport pathways of the parent compound Na₃OBr, as well as the modified layered antiperovskite Na₄OI₂, were studied and compared through temperature-dependent neutron diffraction combined with the maximum entropy method. In the cubic Na₃OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions hop within and among oxygen octahedra, and Br^- ions are not involved. In the tetragonal Na₄OI₂ antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. The transport of sodium ions along the c axis is assisted by I^- ions.

Original language	English
Pages (from-to)	5993-5998
Number of pages	6
Journal	Inorganic Chemistry
Volume	55
Issue number	12
DOIs	https://doi.org/10.1021/acs.inorgchem.6b00444
State	Published - Jun 20 2016

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title = "Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study",

abstract = "Na-rich antiperovskites are recently developed solid electrolytes with enhanced sodium ionic conductivity and show promising functionality as a novel solid electrolyte in an all solid-state battery. In this work, the sodium ionic transport pathways of the parent compound Na3OBr, as well as the modified layered antiperovskite Na4OI2, were studied and compared through temperature-dependent neutron diffraction combined with the maximum entropy method. In the cubic Na3OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions hop within and among oxygen octahedra, and Br- ions are not involved. In the tetragonal Na4OI2 antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. The transport of sodium ions along the c axis is assisted by I- ions.",

author = "Jinlong Zhu and Yonggang Wang and Shuai Li and Howard, {John W.} and J{\"o}rg Neuefeind and Yang Ren and Hui Wang and Chengdu Liang and Wenge Yang and Ruqiang Zou and Changqing Jin and Yusheng Zhao",

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doi = "10.1021/acs.inorgchem.6b00444",

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T1 - Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2

T2 - An in Situ Neutron Diffraction Study

AU - Zhu, Jinlong

AU - Wang, Yonggang

AU - Li, Shuai

AU - Howard, John W.

AU - Neuefeind, Jörg

AU - Ren, Yang

AU - Wang, Hui

AU - Liang, Chengdu

AU - Yang, Wenge

AU - Zou, Ruqiang

AU - Jin, Changqing

AU - Zhao, Yusheng

PY - 2016/6/20

Y1 - 2016/6/20

N2 - Na-rich antiperovskites are recently developed solid electrolytes with enhanced sodium ionic conductivity and show promising functionality as a novel solid electrolyte in an all solid-state battery. In this work, the sodium ionic transport pathways of the parent compound Na3OBr, as well as the modified layered antiperovskite Na4OI2, were studied and compared through temperature-dependent neutron diffraction combined with the maximum entropy method. In the cubic Na3OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions hop within and among oxygen octahedra, and Br- ions are not involved. In the tetragonal Na4OI2 antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. The transport of sodium ions along the c axis is assisted by I- ions.

AB - Na-rich antiperovskites are recently developed solid electrolytes with enhanced sodium ionic conductivity and show promising functionality as a novel solid electrolyte in an all solid-state battery. In this work, the sodium ionic transport pathways of the parent compound Na3OBr, as well as the modified layered antiperovskite Na4OI2, were studied and compared through temperature-dependent neutron diffraction combined with the maximum entropy method. In the cubic Na3OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions hop within and among oxygen octahedra, and Br- ions are not involved. In the tetragonal Na4OI2 antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. The transport of sodium ions along the c axis is assisted by I- ions.

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SN - 0020-1669

VL - 55

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 12

ER -

Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na₃OBr and Na₄OI₂: An in Situ Neutron Diffraction Study

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