TiMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(6) atoms. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), one N(5), and two equivalent N(4) atoms to form TiN5 trigonal bipyramids that share  a cornercorner with one Mo(1)N5 trigonal bipyramid,  a cornercorner with one Mo(2)N5 trigonal bipyramid,  an edgeedge with one Ti(2)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. 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 MoN5 trigonal bipyramids that share  a cornercorner with one Ti(2)N5 trigonal bipyramid,  a cornercorner with one Mo(2)N5 trigonal bipyramid,  an edgeedge with one Ti(2)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(4), one N(5), and two equivalent N(6) atoms to form MoN5 trigonal bipyramids that share  a cornercorner with one Ti(2)N5 trigonal bipyramid,  a cornercorner with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Ti(2)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Mo(2) atom. In the fifth N site, N(5) is bonded in a T-shaped geometry to one Ti(2), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded to two equivalent Ti(1) and two equivalent Mo(2) atoms to form distorted edge-sharing NTi2Mo2 trigonal pyramids.
TiMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(6) atoms. The Ti(1)-N(1) bond length is 1.83 Å. The Ti(1)-N(2) bond length is 1.99 Å. The Ti(1)-N(3) bond length is 2.10 Å. The Ti(1)-N(4) bond length is 2.15 Å. There is one shorter (2.09 Å) and one longer (2.83 Å) Ti(1)-N(6) bond length. In the second Ti site, Ti(2) is bonded to one N(1), one N(3), one N(5), and two equivalent N(4) atoms to form TiN5 trigonal bipyramids that share  a cornercorner with one Mo(1)N5 trigonal bipyramid,  a cornercorner with one Mo(2)N5 trigonal bipyramid,  an edgeedge with one Ti(2)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The Ti(2)-N(1) bond length is 1.90 Å. The Ti(2)-N(3) bond length is 2.14 Å. The Ti(2)-N(5) bond length is 1.93 Å. There is one shorter (1.99 Å) and one longer (2.07 Å) Ti(2)-N(4) 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 MoN5 trigonal bipyramids that share  a cornercorner with one Ti(2)N5 trigonal bipyramid,  a cornercorner with one Mo(2)N5 trigonal bipyramid,  an edgeedge with one Ti(2)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 2.16 Å. The Mo(1)-N(3) bond length is 1.79 Å. The Mo(1)-N(5) bond length is 1.94 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Mo(1)-N(2) bond length. In the second Mo site, Mo(2) is bonded to one N(2), one N(4), one N(5), and two equivalent N(6) atoms to form MoN5 trigonal bipyramids that share  a cornercorner with one Ti(2)N5 trigonal bipyramid,  a cornercorner with one Mo(1)N5 trigonal bipyramid,  an edgeedge with one Ti(2)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The Mo(2)-N(2) bond length is 2.05 Å. The Mo(2)-N(4) bond length is 1.99 Å. The Mo(2)-N(5) bond length is 2.06 Å. There is one shorter (1.84 Å) and one longer (2.22 Å) Mo(2)-N(6) bond length. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Mo(1) atom. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Mo(2) atom. In the fifth N site, N(5) is bonded in a T-shaped geometry to one Ti(2), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded to two equivalent Ti(1) and two equivalent Mo(2) atoms to form distorted edge-sharing NTi2Mo2 trigonal pyramids.