Materials Data on ZnCuTeCl2O3 by Materials Project

Abstract

CuZn(TeO3)Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two CuZn(TeO3)Cl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. Zn2+ is bonded in a distorted trigonal pyramidal geometry to two O2- and two Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Zn–O bond lengths. Both Zn–Cl bond lengths are 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom.