DOI: 10.17188/1689830
title: Materials Data on Zr(CuCl3)2 by Materials Project

description: Cu2ZrCl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, an edgeedge with one CuCl4 tetrahedra, and an edgeedge with one CuCl4 trigonal pyramid. There are a spread of Zr–Cl bond distances ranging from 2.47–2.61 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with five CuCl4 tetrahedra and edges with two CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.48–2.58 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, and edges with two CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.37–2.68 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 trigonal pyramids that share corners with two ZrCl6 octahedra, a cornercorner with one CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 25–66°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with three CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two equivalent CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Cl bond distances ranging from 2.24–2.59 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with three CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cu–Cl bond distances ranging from 2.25–2.52 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two equivalent CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.46 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.60 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ 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 a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Zr4+ and one Cu1+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Zr4+ and one Cu1+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms.