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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlMoO3 by Materials Project

MoO3Al is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one aluminum molecule and one MoO3 framework. In the MoO3 framework, Mo3+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Mo–O bond lengths. O2- is bonded in a linear geometry to two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlMoO3 by Materials Project

MoAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (1.88 Å) and two longer (2.21 Å) Mo–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to one Mo3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Mo tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlMoO3 by Materials Project

MoAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mo–O bond distances ranging from 2.11–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–82°. There is two shorter (1.77 Å) and two longer (1.89 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mo3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗