Combinatorial Screening of the Crystal Structure in Ba-Sr-Mn-Ce Perovskite Oxides with ABO3 Stoichiometry

Su Jeong Heo, Andriy Zakutayev

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9 Scopus Citations


ABO3oxides with perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and electrochemical water splitting. Here we report on the crystal structure of the entire family of perovskite oxides with ABO3stoichiometry, where A and B are Ba, Sr, Mn, and Ce. Given the vast size of this chemically complex material system, exploration for stable perovskite-related structures with respect to their constituent elements and annealing temperature is performed by combinatorial pulsed laser deposition and spatially resolved characterization of the composition and structure. As a result of this high-throughput experimental study, we identify hexagonal perovskite-related polytypic transformation as a function of composition in Ba1−xSrxMnO3oxides after annealing at different temperatures. Furthermore, a hexagonal perovskite-related polytype is observed in a narrow composition-temperature range of BaCexMn1−xO3oxides. In contrast, a tetragonally distorted perovskite is observed across a wider range of chemical compositions and annealing temperatures in Sr1−xCexMnO3oxides. This structural stability is further enhanced along the BaCexMn1−xO3-Sr1−xCexMnO3pseudo-binary tie line atx= 0.25 by increasing Ba incorporation and annealing temperature. These results indicate that BaCexMn1−xO3-Sr1−xCexMnO3pseudo-binary oxide alloys (solid solutions) with a tetragonal perovskite structure and broad composition-temperature range of stability are promising candidates for thermochemical water splitting applications.

Original languageAmerican English
Pages (from-to)21032-21043
Number of pages12
JournalJournal of Materials Chemistry A
Issue number37
StatePublished - 7 Oct 2021

Bibliographical note

Publisher Copyright:
© The Royal Society of Chemistry 2021.

NREL Publication Number

  • NREL/JA-5K00-79922


  • high-throughput
  • perovskite oxides
  • pulsed laser deposition
  • solar thermochemical hydrogen production


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