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.
authors.affiliation: High Pressure Science and Engineering Center, University of Nevada , Las Vegas, Nevada 89154, United States.
authors.forename: Jinlong
authors.initials: J
authors.lastname: Zhu
authors.affiliation: High Pressure Science and Engineering Center, University of Nevada , Las Vegas, Nevada 89154, United States.|High Pressure Synergetic Consortium, Geophysical Laboratory, Carnegie Institution of Washington , Argonne, Illinois 60439, United States.|Institute of Nanostructured Functional Materials, Huanghe Science and Technology College , Zhengzhou, Henan 450006, China.
authors.forename: Yonggang
authors.initials: Y
authors.lastname: Wang
authors.affiliation: High Pressure Science and Engineering Center, University of Nevada , Las Vegas, Nevada 89154, United States.
authors.forename: Shuai
authors.initials: S
authors.lastname: Li
authors.affiliation: High Pressure Science and Engineering Center, University of Nevada , Las Vegas, Nevada 89154, United States.
authors.forename: John W
authors.initials: JW
authors.lastname: Howard
authors.affiliation: Neutron Scattering Science Directorate, Oak Ridge National Laboratory , 1 Bethel Valley Road, Oak Ridge, Tennessee 37831-6475, United States.
authors.forename: Jörg
authors.initials: J
authors.lastname: Neuefeind
authors.affiliation: Advanced Photon Source, Argonne National Laboratory , 9700 S. Cass Avenue, Argonne, Illinois 60439, United States.
authors.forename: Yang
authors.initials: Y
authors.lastname: Ren
authors.affiliation: Center for Nanophase Materials Sciences, Materials Science and Technology Division, and Chemical Sciences Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Hui
authors.initials: H
authors.lastname: Wang
authors.affiliation: Center for Nanophase Materials Sciences, Materials Science and Technology Division, and Chemical Sciences Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Chengdu
authors.initials: C
authors.lastname: Liang
authors.affiliation: High Pressure Synergetic Consortium, Geophysical Laboratory, Carnegie Institution of Washington , Argonne, Illinois 60439, United States.|Center for High Pressure Science and Technology Advanced Research (HPSTAR) , Pudong, Shanghai 201203, China.
authors.forename: Wenge
authors.initials: W
authors.lastname: Yang
authors.affiliation: Beijing Key Lab of Theory and Technology for Advanced Battery Materials, College of Engineering, Peking University , Beijing 100871, China.
authors.forename: Ruqiang
authors.initials: R
authors.lastname: Zou
authors.affiliation: National Lab for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , Beijing 100190, China.
authors.forename: Changqing
authors.initials: C
authors.lastname: Jin
authors.affiliation: High Pressure Science and Engineering Center, University of Nevada , Las Vegas, Nevada 89154, United States.
authors.forename: Yusheng
authors.initials: Y
authors.lastname: Zhao