A B C
Z. Naturforsch. 2013, 68b, 39 – 43
doi:10.5560/ZNB.2013-2292
Synthesis, Raman Spectrum and Single-Crystal Structure of CaBa8[CN2]6O2(N0.5H0.5)
Olaf Reckeweg1, Armin Schulz2 and Francis J. DiSalvo1
1 Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, USA
2 Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany
Reprint requests to Dr. Olaf Reckeweg. Fax: +1-607-255-4137. E-mail: olaf.reykjavik@gmx.de
Received October 23, 2012 / published online January 10, 2013
Colorless, transparent single crystals of CaBa8[CN2]6O2(N0.5H0.5) (R3̅ (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)Ba6 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). A Raman spectrum obtained from the crystal used for the structure determination indicates the presence of the [N=C=N]2− unit.
Key words: Barium, Calcium, Carbodiimide, Cyanamide, Hydride, Nitride, Oxide, Raman Spectroscopy
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