Materials Data on Mo2O3 by Materials Project

Abstract

Mo2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.08–2.31 Å. In the second Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mo3+ atoms to form OMo6 octahedra that share corners with four equivalent OMo5 square pyramids, edges with two equivalent OMo6 octahedra, and edges with six equivalent OMo5 square pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo3+ atoms. In the third O2- site, O2- is bonded to five Mo3+ atoms to form OMo5 square pyramids that share corners with two equivalent OMo6 octahedra, edges with three equivalent OMo6 octahedra, and edges with four equivalent OMo5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo3+ atoms.