Materials Data on Zn2CuC2NCl6 by Materials Project

Abstract

CuZn2Cl6C2N crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional and consists of four ch3nc molecules and one CuZn2Cl6 framework. In the CuZn2Cl6 framework, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with four equivalent ZnCl4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.31 Å) Cu–Cl bond lengths. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.