Materials Data on Zn3Co2O7 by Materials Project
Co2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.61 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co4+ and three equivalent Zn2+ atoms to form distorted corner-sharing OZn3Co tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Co4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra.