Materials Data on MnMoO4 by Materials Project
MnMoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to one Mo6+ and three Mn2+ atoms to form distorted edge-sharing OMn3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom.