Materials Data on BaSmCoCuO6 by Materials Project

BaSmCoCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm 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, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.93 Å. 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, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.59–2.78 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There is two shorter (1.85 Å) and four longer (1.98 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 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 Cu–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Co4+, and one Cu3+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+, one Co4+, and one Cu3+ atom.