Materials Data on BaCoO3 by Materials Project
BaCoO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two Co4+ atoms.