Materials Data on AlMoO3 by Materials Project

Abstract

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.