Materials Data on Ni4Mo by Materials Project
Ni4Mo crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with twelve NiNi9Mo3 cuboctahedra, edges with eight equivalent MoNi12 cuboctahedra, edges with sixteen NiNi9Mo3 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiNi9Mo3 cuboctahedra. There are eight shorter (2.54 Å) and four longer (2.56 Å) Mo–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with three equivalent MoNi12 cuboctahedra, corners with nine NiNi9Mo3 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twenty NiNi9Mo3 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNi9Mo3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.57 Å. In the second Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with three equivalent MoNi12 cuboctahedra, corners with nine NiNi9Mo3 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twenty NiNi9Mo3 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNi9Mo3 cuboctahedra. The Ni–Ni bond length is 2.54 Å.