Ca3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. In the third Ir site, Ir(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent Ir(1) atoms to form edge-sharing NCa3Ir2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(1), and one Ir(3) atom.
Ca3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. The Ca(1)-N(3) bond length is 2.37 Å. The Ca(1)-N(4) bond length is 2.54 Å. There is one shorter (2.33 Å) and one longer (2.55 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. The Ca(2)-N(1) bond length is 2.44 Å. The Ca(2)-N(2) bond length is 2.56 Å. The Ca(2)-N(3) bond length is 2.51 Å. The Ca(2)-N(4) bond length is 2.46 Å. There is one shorter (2.60 Å) and one longer (3.03 Å) Ca(2)-N(5) bond length. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. The Ca(3)-N(2) bond length is 3.04 Å. The Ca(3)-N(3) bond length is 2.31 Å. There is one shorter (2.40 Å) and one longer (2.49 Å) Ca(3)-N(5) bond length. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(5), and two equivalent N(3) atoms. The Ir(1)-N(1) bond length is 2.06 Å. The Ir(1)-N(5) bond length is 2.15 Å. There is one shorter (2.00 Å) and one longer (2.01 Å) Ir(1)-N(3) bond length. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. The Ir(2)-N(1) bond length is 2.02 Å. The Ir(2)-N(2) bond length is 2.00 Å. The Ir(2)-N(4) bond length is 1.84 Å. In the third Ir site, Ir(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. The Ir(3)-N(1) bond length is 2.02 Å. The Ir(3)-N(2) bond length is 2.11 Å. The Ir(3)-N(4) bond length is 1.95 Å. The Ir(3)-N(5) bond length is 1.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent Ir(1) atoms to form edge-sharing NCa3Ir2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(1), and one Ir(3) atom.