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DOE OSTI2020

Materials Data on MnAlO3 by Materials Project

MnAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–2.55 Å. Al3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.14–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlO3 by Materials Project

MnAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.88 Å. Al3+ is bonded to twelve equivalent O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Al–O bond lengths are 2.66 Å. O2- is bonded in a linear geometry to two equivalent Mn3+ and four equivalent Al3+ atoms.

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 MnAlO3 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↗