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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMnO3 by Materials Project

LaMnO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.41 Å) and six longer (2.81 Å) La–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Mn–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnO3 by Materials Project

LaMnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share edges with three equivalent LaO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.21–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with six equivalent LaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.43 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnO3 by Materials Project

LaMnO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share edges with three equivalent LaO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent LaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent La3+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Mn8O24 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↗