Materials Data on ZnFeO3 by Materials Project

FeZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are three shorter (2.06 Å) and one longer (2.11 Å) Zn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Fe and two equivalent Zn atoms to form distorted corner-sharing OZn2Fe2 tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Zn atom.

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背景与挑战

背景概述

该数据集提供了ZnFeO3材料的晶体结构信息，包括其正交晶系钙钛矿结构（空间群Pnma）、Fe-O八面体配位及Zn的扭曲矩形see-saw几何构型，并给出了键长范围（如Fe-O键长1.94-2.03 Å，Zn-O键长2.06-2.11 Å）和氧原子的配位环境。