Materials Data on Bi2C3(BrN)9 by Materials Project

Abstract

CN3C2Bi2(N2Br3)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and two C2Bi2(N2Br3)3 clusters. In each C2Bi2(N2Br3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. Bi4+ is bonded to six Br1- atoms to form distorted face-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.67–3.50 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi4+ and one N+1.22- atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi4+ atoms.