Materials Data on Ba3La7Mn(Co3O10)3 by Materials Project

Abstract

Ba3La7Mn(Co3O10)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three LaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.87 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.80 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.78 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. There are five inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, faces with three LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is three shorter (1.97 Å) and three longer (2.02 Å) Co–O bond length. In the second Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.89–2.06 Å. In the fourth Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is four shorter (1.92 Å) and two longer (1.96 Å) Co–O bond length. In the fifth Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Mn7+, and one Co+2.89+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Co+2.89+ atoms to form distorted 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 three Ba2+, one La3+, one Mn7+, and one Co+2.89+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Co+2.89+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+2.89+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Co+2.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two Co+2.89+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+2.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.89+ atoms.