Materials Data on Ni3Mo by Materials Project
Ni3Mo is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiNi8Mo4 cuboctahedra, edges with six equivalent MoNi12 cuboctahedra, edges with twelve equivalent NiNi8Mo4 cuboctahedra, faces with six equivalent MoNi12 cuboctahedra, and faces with fourteen NiNi8Mo4 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.51–2.59 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Mo and eight Ni atoms to form NiNi8Mo4 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiNi8Mo4 cuboctahedra, edges with six equivalent MoNi12 cuboctahedra, edges with twelve NiNi8Mo4 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with sixteen NiNi8Mo4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.59 Å. In the second Ni site, Ni is bonded to four equivalent Mo and eight equivalent Ni atoms to form distorted NiNi8Mo4 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiNi8Mo4 cuboctahedra, edges with eighteen NiNi8Mo4 cuboctahedra, faces with six equivalent MoNi12 cuboctahedra, and faces with fourteen NiNi8Mo4 cuboctahedra.