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DOE OSTI2020

Materials Data on ZnIrO3 by Materials Project

IrZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent ZnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.95 Å. Zn2+ is bonded to twelve equivalent O2- atoms to form ZnO12 cuboctahedra that share corners with twelve equivalent ZnO12 cuboctahedra, faces with six equivalent ZnO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Zn–O bond lengths are 2.76 Å. O2- is bonded in a distorted linear geometry to two equivalent Ir4+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(IrO2)2 by Materials Project

ZnIr2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent IrO6 octahedra. All Ir–O bond lengths are 2.10 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Ir3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnIr3 trigonal pyramids.

36 MATERIALS SCIENCE↗