Materials Data on CeAlO3 by Materials Project

Abstract

CeAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.45–3.01 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There is four shorter (1.91 Å) and two longer (1.93 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.