Materials Data on KZnBr3O2 by Materials Project

Abstract

KZnO2Br3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Br atoms. There are one shorter (3.17 Å) and one longer (3.30 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.88 Å. Zn is bonded in a trigonal planar geometry to three Br atoms. There are a spread of Zn–Br bond distances ranging from 2.34–2.36 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 bent 120 degrees geometry to one K and one O atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second Br site, Br is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom.