Materials Data on Cr3C8(NCl2)6 by Materials Project

Abstract

Cr3C4(NCl3)4(C2N)2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four ch3nc molecules and two Cr3C4(NCl3)4 ribbons oriented in the (1, 0, 0) direction. In each Cr3C4(NCl3)4 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form distorted face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.23–2.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.32 Å. Both C–Cl bond lengths are 1.71 Å. In the second C3+ site, C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C3+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Cl1- atoms. There are one shorter (3.61 Å) and two longer (3.62 Å) N–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cr2+ and one N3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr2+ atom.