Materials Data on ZnCoO3 by Materials Project

Abstract

CoZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.88 Å) and two longer (1.94 Å) Co–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three equivalent Zn2+ atoms.