NbMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), one N(6), and two equivalent N(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(5) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(4), and two equivalent N(6) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(3) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Nb(1), two equivalent Nb(2), and one Mo(1) atom to form NNb3Mo tetrahedra that share  a cornercorner with one N(3)NbMo3 tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the third N site, N(3) is bonded to one Nb(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted NNbMo3 tetrahedra that share  a cornercorner with one N(2)Nb3Mo tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the fourth N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms.
NbMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), one N(6), and two equivalent N(1) atoms. The Nb(1)-N(2) bond length is 2.07 Å. The Nb(1)-N(4) bond length is 2.10 Å. The Nb(1)-N(5) bond length is 2.10 Å. The Nb(1)-N(6) bond length is 2.78 Å. There is one shorter (2.07 Å) and one longer (2.12 Å) Nb(1)-N(1) bond length. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(5) atoms. The Nb(2)-N(1) bond length is 2.39 Å. The Nb(2)-N(3) bond length is 2.24 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) Nb(2)-N(2) bond length. There is one shorter (1.98 Å) and one longer (2.05 Å) Nb(2)-N(5) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(4), and two equivalent N(6) atoms. The Mo(1)-N(2) bond length is 2.08 Å. The Mo(1)-N(3) bond length is 2.30 Å. There is one shorter (2.03 Å) and one longer (2.21 Å) Mo(1)-N(4) bond length. There is one shorter (1.98 Å) and one longer (2.16 Å) Mo(1)-N(6) bond length. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(3) atoms. The Mo(2)-N(1) bond length is 2.02 Å. The Mo(2)-N(4) bond length is 2.09 Å. The Mo(2)-N(6) bond length is 1.94 Å. There is one shorter (1.94 Å) and one longer (2.16 Å) Mo(2)-N(3) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Nb(1), two equivalent Nb(2), and one Mo(1) atom to form NNb3Mo tetrahedra that share  a cornercorner with one N(3)NbMo3 tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the third N site, N(3) is bonded to one Nb(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted NNbMo3 tetrahedra that share  a cornercorner with one N(2)Nb3Mo tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the fourth N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms.