Materials Data on NaZnBr3O5 by Materials Project

Abstract

NaZnO5Br3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three NaZnO5Br3 sheets oriented in the (0, 0, 1) direction. Na is bonded in a 3-coordinate geometry to three equivalent O and three equivalent Br atoms. All Na–O bond lengths are 2.77 Å. All Na–Br bond lengths are 3.31 Å. Zn is bonded in a trigonal planar geometry to three equivalent Br atoms. All Zn–Br bond lengths are 2.35 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Br atoms. All O–Br bond lengths are 2.46 Å. Br is bonded in a 3-coordinate geometry to one Na, one Zn, and one O atom.