Mn4N crystallizes in the cubic Pm-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to twelve equivalent Mn(2) atoms to form MnMn12 cuboctahedra that share corners with twelve equivalent Mn(1)Mn12 cuboctahedra, faces with six equivalent Mn(1)Mn12 cuboctahedra, and faces with eight equivalent N(1)Mn6 octahedra. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Mn(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Mn(2) atoms to form NMn6 octahedra that share corners with six equivalent N(1)Mn6 octahedra and faces with eight equivalent Mn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted.
Mn4N crystallizes in the cubic Pm-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to twelve equivalent Mn(2) atoms to form MnMn12 cuboctahedra that share corners with twelve equivalent Mn(1)Mn12 cuboctahedra, faces with six equivalent Mn(1)Mn12 cuboctahedra, and faces with eight equivalent N(1)Mn6 octahedra. All Mn(1)-Mn(2) bond lengths are 2.82 Å. In the second Mn site, Mn(2) is bonded in a linear geometry to four equivalent Mn(1) and two equivalent N(1) atoms. Both Mn(2)-N(1) bond lengths are 1.99 Å. N(1) is bonded to six equivalent Mn(2) atoms to form NMn6 octahedra that share corners with six equivalent N(1)Mn6 octahedra and faces with eight equivalent Mn(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted.