Materials Data on Zn(FeO2)4 by Materials Project

Abstract

Zn(FeO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Fe–O bond lengths are 2.06 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Zn–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.