Materials Data on AlMoO3 by Materials Project

Abstract

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.