Crystal Growth and Structure of the Barium Chloride Nitrido­tantalate(V) Ba3Cl2TaN3

Abstract

AbstractTransparent, light yellow single crystals of the barium chloride nitridotantalate(V) Ba3Cl2TaN3 (hexagonal, P63cm; a = 1507.39(8) pm, c = 632.98(3) pm, c/a = 0.420; Z = 6) are obtained by the reaction of the barium azide chloride Ba(N3)Cl or its ternary decomposition products with the container wall of arc‐welded tantalum ampoules at 900 °C after four days. Its crystal structure displays one‐dimensional chains 1∞{[TaN2/2N2/1]4–} consisting of corner‐sharing [TaN4]7– tetrahedra (d(Ta–N) = 191–200 pm), which run along [001] and arrange as hexagonal rod packing. Charge compensation of these parallel 1∞{[TaN3]4–} strands occurs via Ba2+ cations and Cl– anions erecting a three‐dimensional network 3∞{[Ba3Cl2]4+} (d(Ba–Cl) = 318–339 pm) with narrow channels apt to embed the chains. Several Ba–N contacts ranging between 264 and 319 pm secure the interconnection between both structural arrays and complete the coordination numbers of the Ba2+ cations to seven or eight.