Journal
INORGANIC CHEMISTRY
Volume 55, Issue 12, Pages 5993-5998Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.6b00444
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Funding
- High Pressure Science and Engineering Center (HiPSEC), University of Nevada, Las Vegas
- National Nuclear Security Administration under the Stewardship Science Academic Alliances program through DOE [DE-NA0001982]
- Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy
- NSF through Institute of Physics, Chinese Academy of Sciences
- MOST of China through Institute of Physics, Chinese Academy of Sciences
- DOE-BES X-ray Scattering Core Program [DE-FG02-99ER45775]
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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 Na30Br antiperovskite, the nuclear density distribution maps at SOO 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 oh 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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