Sr3Mo3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing MoN4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MoN4 tetrahedra. In the third Mo site, Mo(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing MoN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), one Mo(1), one Mo(2), and one Mo(3) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), one Mo(2), and one Mo(3) atom to form distorted NSr3Mo2 trigonal bipyramids that share corners with four equivalent N(3)Sr4Mo2 octahedra and  an edgeedge with one N(2)Sr3Mo2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-67°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mo(1) atoms to form NSr4Mo2 octahedra that share corners with four equivalent N(2)Sr3Mo2 trigonal bipyramids and edges with two equivalent N(3)Sr4Mo2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mo(3), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Mo(1), and one Mo(3) atom.
Sr3Mo3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Sr(1)-N(3) bond length is 2.61 Å. The Sr(1)-N(4) bond length is 2.88 Å. The Sr(1)-N(5) bond length is 2.98 Å. There is one shorter (2.59 Å) and one longer (2.75 Å) Sr(1)-N(2) bond length. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. The Sr(2)-N(3) bond length is 2.58 Å. The Sr(2)-N(4) bond length is 2.77 Å. There is one shorter (2.93 Å) and one longer (3.05 Å) Sr(2)-N(1) bond length. There is one shorter (2.79 Å) and one longer (2.84 Å) Sr(2)-N(5) bond length. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. The Sr(3)-N(1) bond length is 2.74 Å. The Sr(3)-N(2) bond length is 2.54 Å. The Sr(3)-N(4) bond length is 2.97 Å. The Sr(3)-N(5) bond length is 3.20 Å. There is one shorter (2.56 Å) and one longer (2.75 Å) Sr(3)-N(3) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing MoN4 tetrahedra. The Mo(1)-N(1) bond length is 1.98 Å. The Mo(1)-N(5) bond length is 1.97 Å. There is one shorter (2.05 Å) and one longer (2.10 Å) Mo(1)-N(3) bond length. In the second Mo site, Mo(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing MoN4 tetrahedra. The Mo(2)-N(1) bond length is 2.13 Å. The Mo(2)-N(2) bond length is 2.03 Å. There is one shorter (2.04 Å) and one longer (2.09 Å) Mo(2)-N(4) bond length. In the third Mo site, Mo(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing MoN4 tetrahedra. The Mo(3)-N(1) bond length is 2.02 Å. The Mo(3)-N(2) bond length is 2.00 Å. The Mo(3)-N(4) bond length is 2.00 Å. The Mo(3)-N(5) bond length is 1.97 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), one Mo(1), one Mo(2), and one Mo(3) atom. In the second N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), one Mo(2), and one Mo(3) atom to form distorted NSr3Mo2 trigonal bipyramids that share corners with four equivalent N(3)Sr4Mo2 octahedra and  an edgeedge with one N(2)Sr3Mo2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-67°. In the third N site, N(3) is bonded to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Mo(1) atoms to form NSr4Mo2 octahedra that share corners with four equivalent N(2)Sr3Mo2 trigonal bipyramids and edges with two equivalent N(3)Sr4Mo2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Mo(3), and two equivalent Mo(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Mo(1), and one Mo(3) atom.