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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 Ca4IrO6 by Materials Project

Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.

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↗
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 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.43 Å. Ir4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (1.90 Å) and four longer (2.31 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and four equivalent Ir4+ atoms to form OCaIr4 square pyramids that share corners with four equivalent OCaIr4 square pyramids, corners with six equivalent OCa3Ir tetrahedra, edges with four equivalent OCaIr4 square pyramids, and edges with four equivalent OCa3Ir tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Ir4+ atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent OCaIr4 square pyramids, corners with ten equivalent OCa3Ir tetrahedra, edges with two equivalent OCaIr4 square pyramids, and edges with three equivalent OCa3Ir tetrahedra.

36 MATERIALS SCIENCE↗