Ca2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with five equivalent Ir(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Ir(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form IrN4 tetrahedra that share corners with two equivalent Ir(1)N4 tetrahedra and corners with five equivalent Ca(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ir(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ir(1) atom to form a mixture of corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°.
Ca2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with five equivalent Ir(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. There is one shorter (2.35 Å) and one longer (2.68 Å) Ca(1)-N(1) bond length. There is one shorter (2.50 Å) and two longer (2.81 Å) Ca(1)-N(2) bond lengths. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. There is one shorter (2.32 Å) and one longer (2.70 Å) Ca(2)-N(2) bond length. Both Ca(2)-N(3) bond lengths are 2.62 Å. There is one shorter (2.57 Å) and two longer (2.88 Å) Ca(2)-N(1) bond lengths. Ir(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form IrN4 tetrahedra that share corners with two equivalent Ir(1)N4 tetrahedra and corners with five equivalent Ca(1)N5 trigonal bipyramids. The Ir(1)-N(1) bond length is 1.87 Å. The Ir(1)-N(2) bond length is 1.98 Å. Both Ir(1)-N(3) bond lengths are 1.90 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ir(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ir(1) atom to form a mixture of corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°.