Mo3FePdN crystallizes in the cubic P2_13 space group. Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded to nine equivalent Mo(1) and three equivalent Pd(1) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with six equivalent Fe(1)Mo9Pd3 cuboctahedra, edges with three equivalent N(1)Mo6 octahedra, faces with six equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent N(1)Mo6 octahedra. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra, edges with three equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.
Mo3FePdN crystallizes in the cubic P2_13 space group. Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Fe(1) and two equivalent N(1) atoms. There are a spread of Mo(1)-Fe(1) bond distances ranging from 2.74-2.94 Å. There is one shorter (2.12 Å) and one longer (2.13 Å) Mo(1)-N(1) bond length. Fe(1) is bonded to nine equivalent Mo(1) and three equivalent Pd(1) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with six equivalent Fe(1)Mo9Pd3 cuboctahedra, edges with three equivalent N(1)Mo6 octahedra, faces with six equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent N(1)Mo6 octahedra. All Fe(1)-Pd(1) bond lengths are 2.53 Å. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra, edges with three equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.