Materials Data on ZnCo5O7 by Materials Project

Abstract

Co5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.97–2.19 Å. In the second Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. In the third Co+2.40+ site, Co+2.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.09 Å) and four longer (2.10 Å) Co–O bond lengths. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co+2.40+ and one Zn2+ atom to form distorted OZnCo5 octahedra that share corners with four OZnCo5 octahedra, corners with four equivalent OZn2Co3 square pyramids, edges with seven OZnCo5 octahedra, edges with three equivalent OZn2Co3 square pyramids, and edges with two equivalent OZn2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to two equivalent Co+2.40+ and two equivalent Zn2+ atoms to form OZn2Co2 tetrahedra that share corners with two equivalent OCo6 octahedra, corners with eight equivalent OZn2Co3 square pyramids, corners with two equivalent OZn2Co2 tetrahedra, edges with four equivalent OZnCo5 octahedra, and edges with two equivalent OZn2Co3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to six Co+2.40+ atoms to form OCo6 octahedra that share corners with four OCo6 octahedra, a cornercorner with one OZn2Co3 square pyramid, a cornercorner with one OZn2Co2 tetrahedra, edges with ten OZnCo5 octahedra, and edges with two equivalent OZn2Co3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Co+2.40+ and two equivalent Zn2+ atoms to form distorted OZn2Co3 square pyramids that share corners with five OZnCo5 octahedra, corners with two equivalent OZn2Co3 square pyramids, corners with four equivalent OZn2Co2 tetrahedra, edges with five OZnCo5 octahedra, edges with three equivalent OZn2Co3 square pyramids, and an edgeedge with one OZn2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 8–42°.