Materials Data on Zn3Fe2O7 by Materials Project
Fe2Zn3O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent FeO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Fe and three equivalent Zn atoms to form OZn3Fe tetrahedra that share corners with eight OZn3Fe tetrahedra and edges with two equivalent OZn2Fe2 tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and two equivalent Zn atoms. In the third O site, O is bonded to two equivalent Fe and two Zn atoms to form distorted OZn2Fe2 tetrahedra that share corners with eight OZn2Fe2 tetrahedra and edges with two equivalent OZn3Fe tetrahedra. In the fourth O site, O is bonded to two equivalent Fe and two equivalent Zn atoms to form corner-sharing OZn2Fe2 tetrahedra.