Materials Data on Cd2C9Br7N3 by Materials Project
CdBr3CdC9N3Br4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two CdC9N3Br4 clusters and one CdBr3 ribbon oriented in the (0, 0, 1) direction. In each CdC9N3Br4 cluster, Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.63 Å) and one longer (2.67 Å) Cd–Br bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- and two equivalent Br1- atoms. The C–N bond length is 1.23 Å. Both C–Br bond lengths are 2.71 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. N3- is bonded in a 1-coordinate geometry to three C+1.33+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent C+1.33+ atoms. In the CdBr3 ribbon, Cd2+ is bonded to six equivalent Br1- atoms to form face-sharing CdBr6 octahedra. There are three shorter (2.79 Å) and three longer (2.80 Å) Cd–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.