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DOE OSTI2020

Materials Data on CaLaMn2O6 by Materials Project

CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaLa3Mn4O12 by Materials Project

CaLa3Mn4O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.81 Å) Ca–O bond lengths. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 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 corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Mn–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaLa2Mn3O9 by Materials Project

CaLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.40 Å) and six longer (2.80 Å) Ca–O bond lengths. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.98 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Mn–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaLaMn2O6 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↗