Materials Data on MgMoO3 by Materials Project

Abstract

MgMoO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms.