Ni3Mo is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mo(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mo(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNi8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with ten equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Mo(1) and eight equivalent Ni(1) atoms to form distorted NiNi8Mo4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra.
Ni3Mo is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mo(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.54 Å) Mo(1)-Ni(2) bond lengths. There are a spread of Mo(1)-Ni(1) bond distances ranging from 2.52-2.57 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mo(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNi8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with ten equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.47-2.53 Å. There is one shorter (2.51 Å) and three longer (2.56 Å) Ni(1)-Ni(2) bond lengths. In the second Ni site, Ni(2) is bonded to four equivalent Mo(1) and eight equivalent Ni(1) atoms to form distorted NiNi8Mo4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra.