Materials Data on NiMoO4 by Materials Project
NiMoO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent NiO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.16 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are four shorter (2.07 Å) and two longer (2.12 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Ni2+ atoms.