Materials Data on LaCeAl2O6 by Materials Project

Abstract

CeLaAl2O6 is (Cubic) Perovskite-derived 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 four equivalent CeO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ce–O bond lengths are 2.68 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent CeO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.69 Å) La–O bond lengths. 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 octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.89–1.91 Å. There are three 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 La3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+, two equivalent La3+, and two equivalent Al3+ atoms.