Materials Data on KZnBr3O2 by Materials Project

Abstract

KZnO2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KZnO2Br3 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. There are one shorter (2.72 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.22–3.64 Å. Zn is bonded to two equivalent O and two Br atoms to form distorted edge-sharing ZnBr2O2 tetrahedra. There are one shorter (2.05 Å) and one longer (2.08 Å) Zn–O bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Zn–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Br atom. The O–Br bond length is 1.80 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.72 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one K and one Zn atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the third Br site, Br is bonded in a water-like geometry to two O atoms.