Materials Data on Zn2Cu2CNCl7 by Materials Project

Abstract

Cu2Zn2Cl7CN crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two hydrogen cyanide molecules and one Cu2Zn2Cl7 framework. In the Cu2Zn2Cl7 framework, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with four ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.19–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with three ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.20–2.39 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with four CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with three CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Zn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom.