Ni3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°.
Ni3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. Both Mo(1)-Ni(2) bond lengths are 2.71 Å. There are two shorter (2.61 Å) and two longer (2.67 Å) Mo(1)-Ni(1) bond lengths. Both Mo(1)-N(1) bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. All Ni(1)-Ni(1) bond lengths are 2.65 Å. All Ni(1)-Ni(2) bond lengths are 2.40 Å. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°.