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Doubled-cubic Ca2NF.

Danielle R Jack1, Matthias Zeller, Timothy R Wagner

  • 1Department of Chemistry, Youngstown State University, One University Plaza, Youngstown, OH 44555, USA.

Acta Crystallographica. Section C, Crystal Structure Communications
|January 11, 2005
PubMed
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New dicalcium nitride fluoride (Ca2NF) crystals exhibit a cubic structure due to ordered nitrogen and fluorine atoms. This study reveals a novel Frenkel defect involving fluorine atoms within the crystal lattice.

Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Materials science

Background:

  • Dicalcium nitride fluoride (Ca2NF) is an ionic compound with potential applications in materials science.
  • Previous studies reported a rocksalt-type structure for Ca2NF.

Purpose of the Study:

  • To characterize the crystal structure of melt-grown dicalcium nitride fluoride (Ca2NF).
  • To investigate the atomic arrangement and potential defects within the Ca2NF crystal lattice.

Main Methods:

  • Single crystal X-ray diffraction was employed to determine the crystal structure.
  • Crystallographic refinement was used to analyze atomic positions and identify defects.

Main Results:

  • Melt-grown Ca2NF crystals were found to possess a cubic (Fd-3m) structure.

Related Experiment Videos

  • Ordering of nitrogen and fluorine atoms along all three cell axes resulted in a doubled cell edge compared to the previously reported rocksalt-type structure.
  • Residual electron density indicated a Frenkel defect of fluorine atoms at interstitial tetrahedral sites, leading to a final composition of Ca2N(F0.913)oct(F0.087)tet.

    • Conclusions:

    • The study elucidates the detailed crystal structure of dicalcium nitride fluoride, revealing a cubic phase with ordered N and F atoms.
    • The identification of a fluorine Frenkel defect provides crucial insights into the defect chemistry and non-stoichiometry of Ca2NF.
    • These findings contribute to a deeper understanding of nitride fluoride materials and their potential for tailored properties.