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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeAlO3 by Materials Project

CeAlO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.99 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There is two shorter (1.91 Å) and four longer (1.92 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlO3 by Materials Project

CeAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form distorted CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.45–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlO3 by Materials Project

CeAlO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded to twelve O2- atoms to form distorted CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.50–2.90 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlO3 by Materials Project

CeAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to twelve 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 AlO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.68 Å) Ce–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.89 Å) and two longer (1.90 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗