Sr4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Ir(1), two equivalent N(1), and two equivalent N(3) atoms to form distorted SrIr3N4 pentagonal bipyramids that share corners with two equivalent N(3)Sr5N octahedra, corners with two equivalent Sr(2)Ir2N5 pentagonal bipyramids, edges with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(2)Ir2N5 pentagonal bipyramids, and faces with two equivalent Sr(1)Ir3N4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 109°. In the second Sr site, Sr(2) is bonded to two equivalent Ir(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form distorted SrIr2N5 pentagonal bipyramids that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(1)Ir3N4 pentagonal bipyramids, and faces with two equivalent Sr(2)Ir2N5 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(4), and three equivalent N(2) atoms. Ir(1) is bonded to two equivalent Sr(2), two equivalent Sr(3), and three equivalent Sr(1) atoms to form distorted IrSr7 pentagonal bipyramids that share corners with four equivalent N(3)Sr5N octahedra, edges with four equivalent N(3)Sr5N octahedra, edges with two equivalent Ir(1)Sr7 pentagonal bipyramids, and faces with two equivalent Ir(1)Sr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), two equivalent Sr(4), and one N(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one N(3) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Sr(4), and one N(4) atom. In the fourth N site, N(3) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one N(1) atom to form NSr5N octahedra that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, corners with four equivalent Ir(1)Sr7 pentagonal bipyramids, edges with two equivalent N(3)Sr5N octahedra, and edges with four equivalent Ir(1)Sr7 pentagonal bipyramids.
Sr4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Ir(1), two equivalent N(1), and two equivalent N(3) atoms to form distorted SrIr3N4 pentagonal bipyramids that share corners with two equivalent N(3)Sr5N octahedra, corners with two equivalent Sr(2)Ir2N5 pentagonal bipyramids, edges with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(2)Ir2N5 pentagonal bipyramids, and faces with two equivalent Sr(1)Ir3N4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 109°. There are two shorter (3.05 Å) and one longer (3.17 Å) Sr(1)-Ir(1) bond length. Both Sr(1)-N(1) bond lengths are 2.89 Å. Both Sr(1)-N(3) bond lengths are 2.75 Å. In the second Sr site, Sr(2) is bonded to two equivalent Ir(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form distorted SrIr2N5 pentagonal bipyramids that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(1)Ir3N4 pentagonal bipyramids, and faces with two equivalent Sr(2)Ir2N5 pentagonal bipyramids. Both Sr(2)-Ir(1) bond lengths are 3.11 Å. The Sr(2)-N(3) bond length is 2.45 Å. Both Sr(2)-N(2) bond lengths are 2.74 Å. Both Sr(2)-N(4) bond lengths are 2.74 Å. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. Both Sr(3)-Ir(1) bond lengths are 3.12 Å. The Sr(3)-N(4) bond length is 2.48 Å. Both Sr(3)-N(1) bond lengths are 2.86 Å. Both Sr(3)-N(3) bond lengths are 2.72 Å. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(4), and three equivalent N(2) atoms. The Sr(4)-N(1) bond length is 2.52 Å. Both Sr(4)-N(4) bond lengths are 2.68 Å. There is one shorter (2.46 Å) and two longer (2.69 Å) Sr(4)-N(2) bond lengths. Ir(1) is bonded to two equivalent Sr(2), two equivalent Sr(3), and three equivalent Sr(1) atoms to form distorted IrSr7 pentagonal bipyramids that share corners with four equivalent N(3)Sr5N octahedra, edges with four equivalent N(3)Sr5N octahedra, edges with two equivalent Ir(1)Sr7 pentagonal bipyramids, and faces with two equivalent Ir(1)Sr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), two equivalent Sr(4), and one N(2) atom. The N(4)-N(2) bond length is 1.29 Å. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one N(3) atom. The N(1)-N(3) bond length is 1.27 Å. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Sr(4), and one N(4) atom. In the fourth N site, N(3) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one N(1) atom to form NSr5N octahedra that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, corners with four equivalent Ir(1)Sr7 pentagonal bipyramids, edges with two equivalent N(3)Sr5N octahedra, and edges with four equivalent Ir(1)Sr7 pentagonal bipyramids.