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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2AlO4 by Materials Project

Mn2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.81 Å) and three longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlO3 by Materials Project

MnAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.35 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent MnO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–83°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlO3 by Materials Project

MnAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.87 Å) and two longer (2.00 Å) Mn–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to one Mn3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OMnAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2AlO4 by Materials Project

Mn2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.19 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.17 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2AlO4 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 Mn2Al2O7 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↗