Materials Data on Ni2Mo3O8 by Materials Project

Abstract

Mo3Ni2O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent NiO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.05 Å) and three longer (2.15 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing ONi2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Mo4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing ONiMo3 tetrahedra.