Materials Data on BaAlO3 by Materials Project

Abstract

BaAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ba–O bond lengths are 2.80 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.98 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Al atoms.