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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiMo4O15 by Materials Project

Mo4NiO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.22 Å. Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (2.03 Å) and two longer (2.06 Å) Ni–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the second O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗