Materials Data on LaCeAl2O6 by Materials Project

Abstract

CeLaAl2O6 crystallizes in the trigonal R32 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 LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.55–2.84 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.84 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with four equivalent CeO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. 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 two equivalent Ce3+, two equivalent La3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and two equivalent Al3+ atoms.