Materials Data on ZrCuH8C2NCl6 by Materials Project

Abstract

ZrCuCl6(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two ZrCuCl6 ribbons oriented in the (0, 0, 1) direction. In each ZrCuCl6 ribbon, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with two equivalent CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.57 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share edges with two equivalent ZrCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.28–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom.