Fe3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Mo(1) and six equivalent Fe(2) atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Fe(1)Fe6Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. 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 Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.
Fe3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. Both Mo(1)-Fe(1) bond lengths are 2.81 Å. There are two shorter (2.67 Å) and two longer (2.80 Å) Mo(1)-Fe(2) bond lengths. Both Mo(1)-N(1) bond lengths are 2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Mo(1) and six equivalent Fe(2) atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Fe(1)Fe6Mo6 cuboctahedra. All Fe(1)-Fe(2) bond lengths are 2.39 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.55 Å. 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 Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.