Mo6FePd3N2 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 bent 150 degrees geometry to one Fe(1), two equivalent 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 two equivalent Fe(1), one 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(1), two equivalent Pd(1), one N(1), and one N(2) atom. In the fourth Mo site, Mo(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), one 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 two equivalent Fe(1), one Pd(1), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a bent 150 degrees geometry to one Fe(1), two equivalent Pd(1), one N(1), and one N(2) atom. Fe(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 Pd(2), and two equivalent Pd(3) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent Fe(1)Mo9Pd3 cuboctahedra, corners with four equivalent Pd(1)Mo9Pd3 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with four equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are three inequivalent Pd sites. In the first Pd site, Pd(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 Pd(3), and two equivalent Pd(2) atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent Pd(1)Mo9Pd3 cuboctahedra, corners with four equivalent Fe(1)Mo9Pd3 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Fe(1) and two equivalent Pd(1) atoms. In the third Pd site, Pd(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Fe(1) and one Pd(1) atom. 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(1)Mo9Pd3 cuboctahedra, edges with two equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-27°. 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 Pd(1)Mo9Pd3 cuboctahedra, edges with two equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-27°.
Mo6FePd3N2 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 bent 150 degrees geometry to one Fe(1), two equivalent Pd(1), and two equivalent N(1) atoms. The Mo(1)-Fe(1) bond length is 2.84 Å. There is one shorter (2.79 Å) and one longer (2.89 Å) Mo(1)-Pd(1) bond length. There is one shorter (2.13 Å) and one longer (2.15 Å) Mo(1)-N(1) bond length. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Pd(1), and two equivalent N(2) atoms. There is one shorter (2.69 Å) and one longer (2.97 Å) Mo(2)-Fe(1) bond length. The Mo(2)-Pd(1) bond length is 2.88 Å. There is one shorter (2.13 Å) and one longer (2.14 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(1), two equivalent Pd(1), one N(1), and one N(2) atom. The Mo(3)-Fe(1) bond length is 2.65 Å. There is one shorter (2.90 Å) and one longer (2.99 Å) Mo(3)-Pd(1) bond length. The Mo(3)-N(1) bond length is 2.13 Å. The Mo(3)-N(2) bond length is 2.14 Å. In the fourth Mo site, Mo(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(1), one Pd(1), one N(1), and one N(2) atom. There is one shorter (2.82 Å) and one longer (2.88 Å) Mo(4)-Fe(1) bond length. The Mo(4)-Pd(1) bond length is 2.78 Å. The Mo(4)-N(1) bond length is 2.13 Å. The Mo(4)-N(2) bond length is 2.15 Å. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Pd(1), one N(1), and one N(2) atom. There is one shorter (2.70 Å) and one longer (2.80 Å) Mo(5)-Fe(1) bond length. The Mo(5)-Pd(1) bond length is 2.98 Å. The Mo(5)-N(1) bond length is 2.14 Å. The Mo(5)-N(2) bond length is 2.14 Å. In the sixth Mo site, Mo(6) is bonded in a bent 150 degrees geometry to one Fe(1), two equivalent Pd(1), one N(1), and one N(2) atom. The Mo(6)-Fe(1) bond length is 2.87 Å. There is one shorter (2.79 Å) and one longer (2.89 Å) Mo(6)-Pd(1) bond length. The Mo(6)-N(1) bond length is 2.13 Å. The Mo(6)-N(2) bond length is 2.14 Å. Fe(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 Pd(2), and two equivalent Pd(3) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent Fe(1)Mo9Pd3 cuboctahedra, corners with four equivalent Pd(1)Mo9Pd3 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with four equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Fe(1)-Pd(2) bond length is 2.51 Å. There is one shorter (2.51 Å) and one longer (2.52 Å) Fe(1)-Pd(3) bond length. There are three inequivalent Pd sites. In the first Pd site, Pd(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 Pd(3), and two equivalent Pd(2) atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent Pd(1)Mo9Pd3 cuboctahedra, corners with four equivalent Fe(1)Mo9Pd3 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. The Pd(1)-Pd(3) bond length is 2.62 Å. Both Pd(1)-Pd(2) bond lengths are 2.60 Å. In the second Pd site, Pd(2) is bonded in a distorted single-bond geometry to one Fe(1) and two equivalent Pd(1) atoms. In the third Pd site, Pd(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Fe(1) and one Pd(1) atom. 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(1)Mo9Pd3 cuboctahedra, edges with two equivalent Pd(1)Mo9Pd3 cuboctahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-27°. 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 Pd(1)Mo9Pd3 cuboctahedra, edges with two equivalent Fe(1)Mo9Pd3 cuboctahedra, faces with two equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with two equivalent Pd(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-27°.