Sr3Ti3N5 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 7-coordinate geometry to one N(2), 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 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted edge-sharing NSr3Ti3 octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ti(1) atoms. 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 Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(3) atom.
Sr3Ti3N5 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 2.77 Å. The Sr(1)-N(5) bond length is 3.00 Å. There is one shorter (2.59 Å) and one longer (2.74 Å) Sr(1)-N(2) bond length. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. The Sr(2)-N(2) bond length is 3.04 Å. The Sr(2)-N(3) bond length is 2.99 Å. The Sr(2)-N(4) bond length is 2.94 Å. There is one shorter (2.74 Å) and one longer (2.82 Å) Sr(2)-N(1) bond length. There is one shorter (2.63 Å) and one longer (3.02 Å) Sr(2)-N(5) bond length. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The Sr(3)-N(1) bond length is 2.57 Å. The Sr(3)-N(2) bond length is 2.56 Å. The Sr(3)-N(4) bond length is 2.98 Å. There is one shorter (2.61 Å) and one longer (2.79 Å) Sr(3)-N(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TiN4 tetrahedra. The Ti(1)-N(1) bond length is 2.04 Å. The Ti(1)-N(5) bond length is 1.96 Å. There is one shorter (1.94 Å) and one longer (2.02 Å) Ti(1)-N(3) bond length. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 trigonal pyramids. The Ti(2)-N(1) bond length is 2.03 Å. The Ti(2)-N(2) bond length is 1.99 Å. There is one shorter (2.01 Å) and one longer (2.09 Å) Ti(2)-N(4) bond length. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing TiN4 tetrahedra. The Ti(3)-N(1) bond length is 2.03 Å. The Ti(3)-N(2) bond length is 2.03 Å. The Ti(3)-N(4) bond length is 2.00 Å. The Ti(3)-N(5) bond length is 1.94 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Sr(3), two equivalent Sr(2), one Ti(1), one Ti(2), and one Ti(3) atom to form distorted edge-sharing NSr3Ti3 octahedra. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ti(1) atoms. 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 Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(3) atom.