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DOE OSTI2020

Materials Data on BaLa3Mn4O12 by Materials Project

BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Mn–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLa3Mn4O12 by Materials Project

BaLa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.88 Å. La3+ is bonded to twelve equivalent 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 equivalent MnO6 octahedra. There are four shorter (2.71 Å) and eight longer (2.80 Å) La–O bond lengths. Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLa3Mn4O12 by Materials Project

BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.13 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.84 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLa3Mn4O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaLa3Mn4O12 by Materials Project

36 MATERIALS SCIENCE↗