Abstract
Ordered rocksalt-type Ca2NF has a cubic unit cell that is doubled along [100] relative to the rocksalt-type polymorph due to N/F ordering. Crystals for the present study were prepared from a pure, dry KCuF3 precursor by reaction with Ca metal under nitrogen, and analyzed via high resolution single crystal X-ray diffraction. From this analysis, as well as qualitative compositional analysis using energy dispersive spectroscopy, it was determined that interstitial fluoride ions previously interpreted as Frenkel defects are actually due to a non-stoichiometric defect. The refined composition is Ca2N0.925F1.23, and the ordered cubic phase has space group Fd3¯m (No. 227) with a = 10.0301(5) Å and Z = 16.
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