Materials Data on ZnFe2O5 by Materials Project
Fe2ZnO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of corner and edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.23 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Fe and two equivalent Zn atoms to form distorted corner-sharing OZn2Fe2 tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two equivalent Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two equivalent Zn atoms.