Materials Data on MgMoO4 by Materials Project
MgMoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Mo6+ atom to form distorted edge-sharing OMg3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom.