Ca5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ir(1) atom. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), 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 13-69°.
Ca5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Ca(1)-N(1) bond lengths are 2.41 Å. Both Ca(1)-N(2) bond lengths are 2.61 Å. Both Ca(1)-N(3) bond lengths are 2.70 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There is one shorter (2.56 Å) and one longer (2.67 Å) Ca(2)-N(1) bond length. There is one shorter (2.71 Å) and one longer (2.94 Å) Ca(2)-N(2) bond length. There is one shorter (2.54 Å) and one longer (2.55 Å) Ca(2)-N(3) bond length. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. The Ca(3)-N(2) bond length is 2.42 Å. There is one shorter (2.49 Å) and one longer (2.57 Å) Ca(3)-N(1) bond length. There is one shorter (2.39 Å) and one longer (2.66 Å) Ca(3)-N(3) bond length. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Ir(1)-N(1) bond length is 1.93 Å. The Ir(1)-N(2) bond length is 1.85 Å. The Ir(1)-N(3) bond length is 1.90 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ir(1) atom. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), 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 13-69°.