Materials Data on BaCrO3 by Materials Project
BaCrO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CrO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six shorter (2.88 Å) and six longer (3.01 Å) Ba–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.96 Å) and three longer (1.97 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cr4+ atoms.