Materials Data on AlCrO3 by Materials Project

Abstract

CrAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Cr–O bond length. Al3+ is bonded to twelve O2- atoms to form distorted AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.71 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cr3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cr3+ and four equivalent Al3+ atoms.