Materials Data on ZnFe4CoO8 by Materials Project
Fe4CoZnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.