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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaRhO3 by Materials Project

CaRhO3 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 RhO6 octahedra. All Ca–O bond lengths are 2.80 Å. Rh4+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Rh4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRhO3 by Materials Project

CaRhO3 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 2.33–2.54 Å. Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa2Rh2 tetrahedra that share corners with eight equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, and edges with six equivalent OCa3Rh2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa3Rh2 square pyramids that share corners with nine equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, edges with six equivalent OCa3Rh2 square pyramids, and edges with three equivalent OCa2Rh2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRhO3 by Materials Project

CaRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.29–2.73 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted corner-sharing OCa2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗