skip to main content


Title: Sodium ion transport mechanisms in antiperovskite electrolytes Na 3OBr and Na 4OI 2: An in Situ neutron diffraction study

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-stat battery. In this work, the sodium ionic transport pathways of the parent compound Na 3OBr, as well as the modified layered antiperovskite Na 4OI 2, were studied and compared through temperature dependent neutron diffraction combined with the maximum entropy method. In the cubic Na 3OBr antiperovskite, the nuclear density distribution maps at 500 K indicate that sodium ions ho within and among oxygen octahedra, and Br - ions are not involved in the tetragonal Na 4OI 2 antiperovskite, Na ions, which connect octahedra in the ab plane, have the lowest activation energy barrier. In conclusion, the transport of sodium ions along the c axis is assisted by I - ions.
 [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [4] ;  [3] ;  [3] ;  [5] ;  [6] ;  [7] ;  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States)
  2. Univ. of Nevada, Las Vegas, NV (United States); Carnegie Inst. of Washington, Argonne, IL (United States); Huanghe Science and Technology College, Henan (China)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
  5. Carnegie Inst. of Washington, Argonne, IL (United States); Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
  6. Peking Univ., Beijing (China)
  7. Chinese Academy of Sciences (CAS), Beijing (China)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 55; Journal Issue: 12; Journal ID: ISSN 0020-1669
American Chemical Society (ACS)
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; energy storage; sodium ion batteries; solid electrolytes; antiperovskite; neutron diffraction
OSTI Identifier: