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Abstract:
Colorless, transparent single crystals of CaBa8[CN2](6)O-2(N0.5H0.5) (R (3) over bar (no. 148), a = 996.94(4) and c = 1803.18(8) pm, Z = 3) were obtained by the reaction of Ca3N2, Ba2N and NaHCN2 (of which one of the latter two most likely was contaminated with some oxygen impurity) in arc-welded Nb ampoules at 1200 K. The title compound consists of distorted (H/N)Ba-6 octahedra which share two of their opposite faces with OBa4 tetrahedra interconnected by [N=C=N](2-) units of Ca(N=C=N)(6) octahedra with C=N bond lengths of 121.9(6) and 124.3(6) pm and with a bond angle deviating from linearity with (N-C-N) = 175.9(5)degrees. A Raman spectrum obtained from the crystal used for the structure determination indicates the presence of the [N=C=N](2-) unit.
