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DOE OSTI2020

Materials Data on CeGaO3 by Materials Project

CeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one gallium molecule and one CeO3 framework. In the CeO3 framework, Ce3+ is bonded to six equivalent O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaO3 by Materials Project

CeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Ce–O bond lengths are 2.75 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaO3 by Materials Project

CeGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.77 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗