V4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to three equivalent V(1), six equivalent V(2), and three equivalent Ni(1) atoms. N(1) is bonded to six equivalent V(2) atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 35°.
V4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. All V(1)-Ni(1) bond lengths are 2.32 Å. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Ni(1) and two equivalent N(1) atoms. There are two shorter (2.58 Å) and two longer (2.85 Å) V(2)-Ni(1) bond lengths. Both V(2)-N(1) bond lengths are 2.00 Å. Ni(1) is bonded in a 12-coordinate geometry to three equivalent V(1), six equivalent V(2), and three equivalent Ni(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.48 Å. N(1) is bonded to six equivalent V(2) atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 35°.