ScMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(4), one N(5), and one N(6) atom to form distorted ScN5 trigonal bipyramids that share corners with two equivalent Sc(2)N6 octahedra,  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and edges with two equivalent Mo(2)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-43°. In the second Sc site, Sc(2) is bonded to one N(1), one N(4), one N(5), one N(6), and two equivalent N(3) atoms to form ScN6 octahedra that share corners with two equivalent Sc(1)N5 trigonal bipyramids, corners with two equivalent Mo(2)N5 trigonal bipyramids,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Sc(1)N5 trigonal bipyramid,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and edges with two equivalent Mo(1)N5 trigonal bipyramids. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form distorted MoN5 trigonal bipyramids that share  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Sc(1)N5 trigonal bipyramids, edges with two equivalent Sc(2)N6 octahedra,  an edgeedge with one Sc(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(5), one N(6), and two equivalent N(4) atoms to form MoN5 trigonal bipyramids that share corners with two equivalent Sc(2)N6 octahedra,  a cornercorner with one Sc(1)N5 trigonal bipyramid,  a cornercorner with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and edges with two equivalent Sc(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-42°. There are six inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Sc(1), one Sc(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), one Mo(2), and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a distorted T-shaped geometry to two equivalent Sc(2) and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Sc(1), one Sc(2), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a trigonal pyramidal geometry to one Sc(1), one Sc(2), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a T-shaped geometry to one Sc(1), one Sc(2), and one Mo(2) atom.
ScMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one N(2), one N(4), one N(5), and one N(6) atom to form distorted ScN5 trigonal bipyramids that share corners with two equivalent Sc(2)N6 octahedra,  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and edges with two equivalent Mo(2)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 38-43°. The Sc(1)-N(1) bond length is 2.08 Å. The Sc(1)-N(2) bond length is 2.28 Å. The Sc(1)-N(4) bond length is 2.17 Å. The Sc(1)-N(5) bond length is 2.07 Å. The Sc(1)-N(6) bond length is 2.19 Å. In the second Sc site, Sc(2) is bonded to one N(1), one N(4), one N(5), one N(6), and two equivalent N(3) atoms to form ScN6 octahedra that share corners with two equivalent Sc(1)N5 trigonal bipyramids, corners with two equivalent Mo(2)N5 trigonal bipyramids,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Sc(1)N5 trigonal bipyramid,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and edges with two equivalent Mo(1)N5 trigonal bipyramids. The Sc(2)-N(1) bond length is 2.19 Å. The Sc(2)-N(4) bond length is 2.24 Å. The Sc(2)-N(5) bond length is 2.18 Å. The Sc(2)-N(6) bond length is 2.25 Å. There is one shorter (2.21 Å) and one longer (2.37 Å) Sc(2)-N(3) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form distorted MoN5 trigonal bipyramids that share  a cornercorner with one Mo(2)N5 trigonal bipyramid, corners with two equivalent Sc(1)N5 trigonal bipyramids, edges with two equivalent Sc(2)N6 octahedra,  an edgeedge with one Sc(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The Mo(1)-N(1) bond length is 1.84 Å. The Mo(1)-N(3) bond length is 1.77 Å. The Mo(1)-N(5) bond length is 1.94 Å. There is one shorter (2.15 Å) and one longer (2.39 Å) Mo(1)-N(2) bond length. In the second Mo site, Mo(2) is bonded to one N(2), one N(5), one N(6), and two equivalent N(4) atoms to form MoN5 trigonal bipyramids that share corners with two equivalent Sc(2)N6 octahedra,  a cornercorner with one Sc(1)N5 trigonal bipyramid,  a cornercorner with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Sc(2)N6 octahedra,  an edgeedge with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Mo(2)N5 trigonal bipyramid, and edges with two equivalent Sc(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-42°. The Mo(2)-N(2) bond length is 1.91 Å. The Mo(2)-N(5) bond length is 2.20 Å. The Mo(2)-N(6) bond length is 1.80 Å. There is one shorter (2.00 Å) and one longer (2.06 Å) Mo(2)-N(4) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Sc(1), one Sc(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), one Mo(2), and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a distorted T-shaped geometry to two equivalent Sc(2) and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Sc(1), one Sc(2), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a trigonal pyramidal geometry to one Sc(1), one Sc(2), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a T-shaped geometry to one Sc(1), one Sc(2), and one Mo(2) atom.