Ca2IrCuO6 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ir(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), one Ir(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3CuIr trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ir(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ir(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(3), one Ir(1), and one Cu(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa3CuIr square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ir(1) atom.
Ca2IrCuO6 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Ca(1)-O(1) bond lengths are 2.61 Å. Both Ca(1)-O(4) bond lengths are 2.72 Å. Both Ca(1)-O(5) bond lengths are 2.39 Å. Both Ca(1)-O(6) bond lengths are 2.39 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Both Ca(2)-O(2) bond lengths are 2.74 Å. Both Ca(2)-O(3) bond lengths are 2.77 Å. Both Ca(2)-O(5) bond lengths are 2.34 Å. Both Ca(2)-O(6) bond lengths are 2.51 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. The Ca(3)-O(2) bond length is 2.73 Å. The Ca(3)-O(3) bond length is 2.37 Å. The Ca(3)-O(5) bond length is 2.32 Å. The Ca(3)-O(6) bond length is 2.55 Å. There is one shorter (2.33 Å) and one longer (2.58 Å) Ca(3)-O(1) bond length. There is one shorter (2.55 Å) and one longer (2.62 Å) Ca(3)-O(4) bond length. Ir(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Ir(1)-O(1) bond length is 2.07 Å. The Ir(1)-O(2) bond length is 1.97 Å. The Ir(1)-O(3) bond length is 1.97 Å. The Ir(1)-O(4) bond length is 2.03 Å. The Ir(1)-O(5) bond length is 1.98 Å. The Ir(1)-O(6) bond length is 1.94 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(3) bond lengths are 1.90 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Cu(2)-O(2) bond lengths are 1.92 Å. Both Cu(2)-O(4) bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(3), one Ir(1), and one Cu(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa3CuIr trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ir(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ir(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(3), one Ir(1), and one Cu(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa3CuIr square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Ir(1) atom.