Materials Data on Zn2CoIrO6 by Materials Project

Abstract

IrCoZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are four shorter (1.97 Å) and two longer (2.04 Å) Ir–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir5+, one Co3+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CoIr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Co3+, and one Zn2+ atom.