Materials Data on NaZnBr3O5 by Materials Project

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.

NaZnO5Br3 晶体隶属于三方晶系R3空间群。该结构为二维型，包含三张沿(0, 0, 1)晶向排布的NaZnO5Br3层片。钠原子采取三配位几何构型，与三个等价的氧原子及三个等价的溴原子成键；所有Na-O键的键长均为2.77埃，所有Na-Br键的键长均为3.31埃。锌原子采取平面三角形配位几何构型，与三个等价的溴原子成键，所有Zn-Br键的键长均为2.35埃。体系中存在三种不等价的氧原子位点：在第一种氧原子位点中，氧原子采取120°弯曲配位几何构型，与一个钠原子及一个氧原子成键，O-O键的键长为1.39埃；在第二种氧原子位点中，氧原子采取非共面三角配位几何构型，与三个等价的氧原子成键；在第三种氧原子位点中，氧原子采取变形T型配位几何构型，与三个等价的溴原子成键，所有O-Br键的键长均为2.46埃。溴原子采取三配位几何构型，与一个钠原子、一个锌原子及一个氧原子成键。