Structure determination of CaMnO3 and CaMnO2.5 by X-ray and neutron methods

K. R. Poeppelmeier*, M. E. Leonowicz, J. C. Scanlon, J. M. Longo, W. B. Yelon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

317 Scopus citations


Low-temperature synthesis of the oxygen-deficient compound CaMnO2.5 from polycrystalline CaMnO3 preserves the existing structural framework of the oxidized precursor. The crystal structure of CaMnO2.5 was determined using neutron powder diffraction data analyzed by the Reitveld profile refinement method. The structure of the reduced phase can be described by the orthorhombic distortion (a0 + b0 2) 2 = ac 2 1 2, where ac is the simple cubic distance (∼3.7 Å) characteristic of the Mn4+O2-Mn4+ framework in CaMnO3. The unique features of the structure are five-coordinate Mn3+ cations with nearly square pyramidal (∼C4v) coordination and ordered oxygen vacancies. The preparation, structure refinement, and noncubic distortions of single crystals of CaMnO3 are also described. Attempts to transform single crystals of CaMnO3 into CaMnO2.5 by well-ordered topotactic changes have not been successful.

Original languageEnglish (US)
Pages (from-to)71-79
Number of pages9
JournalJournal of Solid State Chemistry
Issue number1
StatePublished - Nov 1 1982

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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