Materials Data on Cu2C3NCl5 by Materials Project

Abstract

Cu2C3NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cu2C3NCl5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 square pyramids. There are a spread of Cu–Cl bond distances ranging from 2.29–2.51 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to one C2+ and three Cl1- atoms. The Cu–C bond length is 1.88 Å. There are a spread of Cu–Cl bond distances ranging from 2.20–2.33 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one C2+ and one Cl1- atom. The C–C bond length is 1.33 Å. The C–Cl bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a bent 150 degrees geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one C2+, one N3-, and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.81 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two C2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.