Materials Data on Zn5Cl2O9 by Materials Project

Abstract

(Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.