Materials Data on ZnFe2CoO7 by Materials Project

Abstract

Fe2CoZnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.43 Å. In the fourth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.80–2.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.52 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Fe, one Co, and one Zn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Co, and one Zn atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Fe, one Co, and one Zn atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one Fe, two Co, and one Zn atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe, one Co, and one Zn atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe and one Zn atom. In the tenth O site, O is bonded in a water-like geometry to two Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Co atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Fe, one Co, and one Zn atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Co, and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom.