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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni2Mo3N by Materials Project

Ni2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.74–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Ni is bonded to nine equivalent Mo and three equivalent Ni atoms to form NiNi3Mo9 cuboctahedra that share corners with fifteen equivalent NiNi3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent NiNi3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Ni–Ni bond lengths are 2.48 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent NiNi3Mo9 cuboctahedra, and faces with eight equivalent NiNi3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Mo3N by Materials Project

Ni3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.61–2.71 Å. Both Mo–N bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.65 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2Mo4N by Materials Project

Mo4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.14 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗