Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Pd(1), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Pd(1), and two equivalent N(2) atoms. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pd(1), one N(1), and one N(2) atom. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pd(1), one N(1), and one N(2) atom. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pd(1), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pd(1), one N(1), and one N(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Pd cuboctahedra, corners with four equivalent Pd(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with four equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Fe site, Fe(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), two equivalent Fe(1), and one Pd(1) atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Pd(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Fe(1), and two equivalent Pd(1) atoms. Pd(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Fe(2), and two equivalent Fe(3) atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent Pd(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Pd cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra,  an edgeedge with one Fe(2)Fe2Mo9Pd cuboctahedra,  an edgeedge with one Pd(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra,  an edgeedge with one Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, edges with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°.
Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(2), two equivalent Fe(1), two equivalent Fe(3), one Pd(1), and two equivalent N(1) atoms. The Mo(1)-Fe(2) bond length is 2.79 Å. There is one shorter (2.79 Å) and one longer (2.85 Å) Mo(1)-Fe(1) bond length. There is one shorter (2.67 Å) and one longer (2.80 Å) Mo(1)-Fe(3) bond length. The Mo(1)-Pd(1) bond length is 2.83 Å. Both Mo(1)-N(1) bond lengths are 2.10 Å. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Pd(1), and two equivalent N(2) atoms. The Mo(2)-Fe(1) bond length is 2.76 Å. The Mo(2)-Fe(3) bond length is 2.67 Å. There is one shorter (2.84 Å) and one longer (2.94 Å) Mo(2)-Fe(2) bond length. There is one shorter (2.79 Å) and one longer (2.80 Å) Mo(2)-Pd(1) bond length. There is one shorter (2.10 Å) and one longer (2.11 Å) Mo(2)-N(2) bond length. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pd(1), one N(1), and one N(2) atom. The Mo(3)-Fe(3) bond length is 2.81 Å. There is one shorter (2.74 Å) and one longer (2.78 Å) Mo(3)-Fe(1) bond length. There is one shorter (2.64 Å) and one longer (2.73 Å) Mo(3)-Fe(2) bond length. The Mo(3)-Pd(1) bond length is 2.82 Å. The Mo(3)-N(1) bond length is 2.10 Å. The Mo(3)-N(2) bond length is 2.10 Å. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pd(1), one N(1), and one N(2) atom. The Mo(4)-Fe(1) bond length is 2.75 Å. The Mo(4)-Fe(2) bond length is 2.91 Å. There is one shorter (2.80 Å) and one longer (2.90 Å) Mo(4)-Fe(3) bond length. There is one shorter (2.83 Å) and one longer (2.85 Å) Mo(4)-Pd(1) bond length. The Mo(4)-N(1) bond length is 2.11 Å. The Mo(4)-N(2) bond length is 2.09 Å. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Pd(1), one N(1), and one N(2) atom. The Mo(5)-Fe(1) bond length is 2.79 Å. The Mo(5)-Fe(2) bond length is 2.70 Å. There is one shorter (2.69 Å) and one longer (3.10 Å) Mo(5)-Fe(3) bond length. There is one shorter (2.81 Å) and one longer (2.83 Å) Mo(5)-Pd(1) bond length. The Mo(5)-N(1) bond length is 2.10 Å. The Mo(5)-N(2) bond length is 2.09 Å. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Pd(1), one N(1), and one N(2) atom. The Mo(6)-Fe(3) bond length is 2.80 Å. There is one shorter (2.71 Å) and one longer (2.78 Å) Mo(6)-Fe(1) bond length. There is one shorter (2.74 Å) and one longer (2.75 Å) Mo(6)-Fe(2) bond length. The Mo(6)-Pd(1) bond length is 2.85 Å. The Mo(6)-N(1) bond length is 2.11 Å. The Mo(6)-N(2) bond length is 2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Pd cuboctahedra, corners with four equivalent Pd(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with four equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Fe(1)-Fe(3) bond length is 2.38 Å. There is one shorter (2.42 Å) and one longer (2.43 Å) Fe(1)-Fe(2) bond length. In the second Fe site, Fe(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), two equivalent Fe(1), and one Pd(1) atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Pd(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Fe(2)-Pd(1) bond length is 2.59 Å. In the third Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Fe(1), and two equivalent Pd(1) atoms. There is one shorter (2.57 Å) and one longer (2.58 Å) Fe(3)-Pd(1) bond length. Pd(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Fe(2), and two equivalent Fe(3) atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent Pd(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Pd cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra,  an edgeedge with one Fe(2)Fe2Mo9Pd cuboctahedra,  an edgeedge with one Pd(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra,  an edgeedge with one Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, edges with two equivalent Pd(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Pd cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, and faces with two equivalent Pd(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-27°.