Materials Data on CuH8C2NCl3 by Materials Project

Abstract

(CH3)2NH2CuCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four dimethylazanium molecules and one CuCl3 ribbon oriented in the (0, 1, -1) direction. In the CuCl3 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form distorted edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.82 Å. In the second Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.