Materials Data on KZnI3O2 by Materials Project

Abstract

KZnO2I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and seven I atoms. There are one shorter (3.35 Å) and one longer (3.43 Å) K–O bond lengths. There are a spread of K–I bond distances ranging from 3.66–4.16 Å. Zn is bonded in a trigonal planar geometry to three I atoms. There are a spread of Zn–I bond distances ranging from 2.53–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees 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 distorted bent 120 degrees geometry to one K and one O atom. There are three inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second I site, I is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third I site, I is bonded in a distorted single-bond geometry to two equivalent K and one Zn atom.