Materials Data on Zn2CuIrO6 by Materials Project

Abstract

IrCuZn2O6 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Cu–O bond distances ranging from 1.97–2.18 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir5+, one Cu3+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Cu3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Cu3+, and one Zn2+ atom.