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CdCN2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrogen cyanide molecules and three CdN sheets oriented in the (0, 0, 1) direction. In each CdN sheet, Cd2+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cd–N bond lengths are 2.27 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Cd2+ atoms.
CdCN2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three hydrogen cyanide molecules and three CdN clusters. In each CdN cluster, Cd2+ is bonded in a distorted single-bond geometry to one N3- atom. The Cd–N bond length is 2.13 Å. N3- is bonded in a single-bond geometry to one Cd2+ atom.