Materials Data on BaSm(CoO3)2 by Materials Project

BaSm(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.95 Å) Ba–O bond lengths. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.59 Å) and four longer (2.72 Å) Sm–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Co+3.50+ atoms.