Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.
Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. All Mo(2)-Ni(1) bond lengths are 2.45 Å. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo(1)-Ni(1) bond lengths. Both Mo(1)-N(1) bond lengths are 2.14 Å. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.70 Å. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.