DOE OSTI2020
MnBr3C4N crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4N clusters and one MnBr3 ribbon oriented in the (0, 1, 0) direction. In each C4N cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.55 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.57 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.67 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In the MnBr3 ribbon, Mn2+ is bonded to six Br1- atoms to form face-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.52–2.58 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.