Materials Data on KZnCl3O2 by Materials Project

Abstract

KZnO2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 3.43 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.52 Å. Zn is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Zn–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent K and one Zn atom.