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DOE OSTI2020

Materials Data on CaIrO3 by Materials Project

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. Ir4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.34 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaIrO3 by Materials Project

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Ir4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaIrO3 by Materials Project

CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaIrO3 by Materials Project

CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. 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 CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗