NbMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. Nb(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and four equivalent Ni(4) atoms to form NbNi12 cuboctahedra that share corners with two equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and four equivalent Ni(4) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nb(1), two equivalent Mo(1), four equivalent Ni(3), and four equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Nb(1), two equivalent Mo(1), four equivalent Ni(3), and four equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. In the third Ni site, Ni(3) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with ten equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Mo(1)Ni12 cuboctahedra, edges with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent Nb(1)Ni12 cuboctahedra, corners with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with ten equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Nb(1)Ni12 cuboctahedra, edges with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, and faces with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra.
NbMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. Nb(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and four equivalent Ni(4) atoms to form NbNi12 cuboctahedra that share corners with two equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. Both Nb(1)-Ni(1) bond lengths are 2.52 Å. Both Nb(1)-Ni(2) bond lengths are 2.58 Å. All Nb(1)-Ni(3) bond lengths are 2.61 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Nb(1)-Ni(4) bond lengths. Mo(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), and four equivalent Ni(4) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. Both Mo(1)-Ni(1) bond lengths are 2.54 Å. Both Mo(1)-Ni(2) bond lengths are 2.52 Å. There are two shorter (2.53 Å) and two longer (2.58 Å) Mo(1)-Ni(3) bond lengths. All Mo(1)-Ni(4) bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nb(1), two equivalent Mo(1), four equivalent Ni(3), and four equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Nb(1)Ni12 cuboctahedra, corners with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. All Ni(1)-Ni(3) bond lengths are 2.56 Å. There are two shorter (2.52 Å) and two longer (2.58 Å) Ni(1)-Ni(4) bond lengths. In the second Ni site, Ni(2) is bonded to two equivalent Nb(1), two equivalent Mo(1), four equivalent Ni(3), and four equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Nb(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.67 Å) Ni(2)-Ni(3) bond lengths. All Ni(2)-Ni(4) bond lengths are 2.57 Å. In the third Ni site, Ni(3) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, corners with ten equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Mo(1)Ni12 cuboctahedra, edges with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Nb(1)Ni12 cuboctahedra, edges with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, and faces with eight equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra. There is one shorter (2.46 Å) and one longer (2.56 Å) Ni(3)-Ni(3) bond length. Both Ni(3)-Ni(4) bond lengths are 2.54 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent Nb(1), two equivalent Mo(1), two equivalent Ni(1), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent Nb(1)Ni12 cuboctahedra, corners with four equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, corners with ten equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Nb(1)Ni12 cuboctahedra, edges with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, edges with two equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Mo(1)Ni12 cuboctahedra, edges with four equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, edges with four equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Nb(1)Ni12 cuboctahedra, faces with two equivalent Mo(1)Ni12 cuboctahedra, faces with two equivalent Ni(1)Nb2Ni8Mo2 cuboctahedra, faces with two equivalent Ni(2)Nb2Ni8Mo2 cuboctahedra, faces with four equivalent Ni(4)Nb2Ni8Mo2 cuboctahedra, and faces with eight equivalent Ni(3)Nb2Ni8Mo2 cuboctahedra. There is one shorter (2.45 Å) and one longer (2.58 Å) Ni(4)-Ni(4) bond length.