Materials Data on BaLaCoSbO6 by Materials Project

Abstract

BaLaCoSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.88 Å) La–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.08 Å) and four longer (2.16 Å) Co–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Co2+, and one Sb5+ atom.