Doubled-cubic Ca2NF.
Crystals of dicalcium nitride fluoride, Ca2NF, grown from the melt have been characterized by X-ray diffraction and were found to have a cubic (Fd-3m) structure. Owing to ordering of N and F atoms along all three cell axes, the cell edge is doubled relative to the rocksalt-type structure reported previously. Residual electron density at an interstitial tetrahedral site was refined as a Frenkel defect of F atoms, giving a final composition of Ca2N(F0.913)oct(F0.087)tet.
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