Materials Data on CeAlO3 by Materials Project

Abstract

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.