Materials Data on BaLa3(CoO3)4 by Materials Project

Abstract

BaLa3(CoO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.83 Å) and six longer (2.85 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.94 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two equivalent Co+3.25+ atoms.