Sr3MoN4 crystallizes in the monoclinic C2/c space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(5), one N(6), and two equivalent N(4) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(6) atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent Sr(3)N6 pentagonal pyramids,  a cornercorner with one Mo(2)N4 tetrahedra, corners with two equivalent Mo(1)N4 tetrahedra,  an edgeedge with one Sr(3)N6 pentagonal pyramid,  an edgeedge with one Mo(2)N4 tetrahedra, and edges with two equivalent Sr(2)N5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded to one N(1), one N(2), one N(5), one N(6), and two equivalent N(4) atoms to form distorted SrN6 pentagonal pyramids that share  a cornercorner with one Mo(1)N4 tetrahedra,  a cornercorner with one Mo(2)N4 tetrahedra, corners with two equivalent Sr(2)N5 trigonal bipyramids,  an edgeedge with one Sr(3)N6 pentagonal pyramid, edges with two equivalent Mo(1)N4 tetrahedra, and  an edgeedge with one Sr(2)N5 trigonal bipyramid. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. In the fifth Sr site, Sr(5) is bonded in a 4-coordinate geometry to two equivalent N(3) and two equivalent N(5) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form MoN4 tetrahedra that share  a cornercorner with one Sr(3)N6 pentagonal pyramid, corners with two equivalent Sr(2)N5 trigonal bipyramids, and edges with two equivalent Sr(3)N6 pentagonal pyramids. In the second Mo site, Mo(2) is bonded to two equivalent N(3) and two equivalent N(6) atoms to form MoN4 tetrahedra that share corners with two equivalent Sr(3)N6 pentagonal pyramids, corners with two equivalent Sr(2)N5 trigonal bipyramids, and edges with two equivalent Sr(2)N5 trigonal bipyramids. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(4), and one Mo(1) atom. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), one Sr(5), and one Mo(2) atom to form distorted NSr3Mo trigonal pyramids that share corners with two equivalent N(6)Sr4Mo trigonal bipyramids,  an edgeedge with one N(6)Sr4Mo trigonal bipyramid, and  an edgeedge with one N(3)Sr3Mo trigonal pyramid. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one Mo(1) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), one Sr(5), two equivalent Sr(4), and one Mo(1) atom. In the sixth N site, N(6) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), and one Mo(2) atom to form distorted NSr4Mo trigonal bipyramids that share  a cornercorner with one N(6)Sr4Mo trigonal bipyramid, corners with two equivalent N(3)Sr3Mo trigonal pyramids,  an edgeedge with one N(6)Sr4Mo trigonal bipyramid, and  an edgeedge with one N(3)Sr3Mo trigonal pyramid.
Sr3MoN4 crystallizes in the monoclinic C2/c space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(5), one N(6), and two equivalent N(4) atoms. The Sr(1)-N(1) bond length is 2.75 Å. The Sr(1)-N(2) bond length is 2.72 Å. The Sr(1)-N(5) bond length is 3.14 Å. The Sr(1)-N(6) bond length is 2.63 Å. There is one shorter (2.79 Å) and one longer (3.19 Å) Sr(1)-N(4) bond length. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(6) atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent Sr(3)N6 pentagonal pyramids,  a cornercorner with one Mo(2)N4 tetrahedra, corners with two equivalent Mo(1)N4 tetrahedra,  an edgeedge with one Sr(3)N6 pentagonal pyramid,  an edgeedge with one Mo(2)N4 tetrahedra, and edges with two equivalent Sr(2)N5 trigonal bipyramids. The Sr(2)-N(3) bond length is 2.52 Å. There is one shorter (2.53 Å) and one longer (2.78 Å) Sr(2)-N(1) bond length. There is one shorter (2.54 Å) and one longer (2.86 Å) Sr(2)-N(6) bond length. In the third Sr site, Sr(3) is bonded to one N(1), one N(2), one N(5), one N(6), and two equivalent N(4) atoms to form distorted SrN6 pentagonal pyramids that share  a cornercorner with one Mo(1)N4 tetrahedra,  a cornercorner with one Mo(2)N4 tetrahedra, corners with two equivalent Sr(2)N5 trigonal bipyramids,  an edgeedge with one Sr(3)N6 pentagonal pyramid, edges with two equivalent Mo(1)N4 tetrahedra, and  an edgeedge with one Sr(2)N5 trigonal bipyramid. The Sr(3)-N(1) bond length is 2.67 Å. The Sr(3)-N(2) bond length is 2.73 Å. The Sr(3)-N(5) bond length is 2.64 Å. The Sr(3)-N(6) bond length is 2.70 Å. There is one shorter (2.67 Å) and one longer (2.74 Å) Sr(3)-N(4) bond length. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(3), one N(4), two equivalent N(2), and two equivalent N(5) atoms. The Sr(4)-N(3) bond length is 2.49 Å. The Sr(4)-N(4) bond length is 2.56 Å. There is one shorter (2.57 Å) and one longer (2.67 Å) Sr(4)-N(2) bond length. There is one shorter (2.84 Å) and one longer (2.93 Å) Sr(4)-N(5) bond length. In the fifth Sr site, Sr(5) is bonded in a 4-coordinate geometry to two equivalent N(3) and two equivalent N(5) atoms. Both Sr(5)-N(3) bond lengths are 2.60 Å. Both Sr(5)-N(5) bond lengths are 2.64 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form MoN4 tetrahedra that share  a cornercorner with one Sr(3)N6 pentagonal pyramid, corners with two equivalent Sr(2)N5 trigonal bipyramids, and edges with two equivalent Sr(3)N6 pentagonal pyramids. The Mo(1)-N(1) bond length is 1.88 Å. The Mo(1)-N(2) bond length is 1.88 Å. The Mo(1)-N(4) bond length is 1.86 Å. The Mo(1)-N(5) bond length is 1.85 Å. In the second Mo site, Mo(2) is bonded to two equivalent N(3) and two equivalent N(6) atoms to form MoN4 tetrahedra that share corners with two equivalent Sr(3)N6 pentagonal pyramids, corners with two equivalent Sr(2)N5 trigonal bipyramids, and edges with two equivalent Sr(2)N5 trigonal bipyramids. Both Mo(2)-N(3) bond lengths are 1.85 Å. Both Mo(2)-N(6) bond lengths are 1.88 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and one Mo(1) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(4), and one Mo(1) atom. In the third N site, N(3) is bonded to one Sr(2), one Sr(4), one Sr(5), and one Mo(2) atom to form distorted NSr3Mo trigonal pyramids that share corners with two equivalent N(6)Sr4Mo trigonal bipyramids,  an edgeedge with one N(6)Sr4Mo trigonal bipyramid, and  an edgeedge with one N(3)Sr3Mo trigonal pyramid. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one Mo(1) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(3), one Sr(5), two equivalent Sr(4), and one Mo(1) atom. In the sixth N site, N(6) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), and one Mo(2) atom to form distorted NSr4Mo trigonal bipyramids that share  a cornercorner with one N(6)Sr4Mo trigonal bipyramid, corners with two equivalent N(3)Sr3Mo trigonal pyramids,  an edgeedge with one N(6)Sr4Mo trigonal bipyramid, and  an edgeedge with one N(3)Sr3Mo trigonal pyramid.