Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Ir(1), one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), one O(9), and one Cl(1) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom. In the second Nb site, Nb(2) is bonded in a distorted octahedral geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(4), one O(1), one O(10), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaNb trigonal pyramids. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(8)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(8)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(6)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(6)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(5), one Ba(6), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), and one Nb(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms.
Ba6CaNb2Ir(O6Cl)2 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(7), one Cl(2), and two equivalent Cl(1) atoms. The Ba(1)-O(11) bond length is 2.70 Å. The Ba(1)-O(3) bond length is 2.64 Å. The Ba(1)-O(7) bond length is 2.60 Å. The Ba(1)-Cl(2) bond length is 3.15 Å. There is one shorter (3.41 Å) and one longer (3.42 Å) Ba(1)-Cl(1) bond length. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one Cl(2) atom. The Ba(2)-O(1) bond length is 3.08 Å. The Ba(2)-O(10) bond length is 2.97 Å. The Ba(2)-O(12) bond length is 2.55 Å. There is one shorter (2.92 Å) and one longer (3.13 Å) Ba(2)-O(2) bond length. There is one shorter (2.67 Å) and one longer (3.44 Å) Ba(2)-O(4) bond length. There is one shorter (2.72 Å) and one longer (3.30 Å) Ba(2)-O(5) bond length. The Ba(2)-Cl(2) bond length is 3.09 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one Cl(1), and two equivalent Cl(2) atoms. The Ba(3)-O(2) bond length is 2.59 Å. The Ba(3)-O(4) bond length is 2.58 Å. The Ba(3)-O(5) bond length is 2.58 Å. The Ba(3)-Cl(1) bond length is 3.27 Å. There is one shorter (3.41 Å) and one longer (3.42 Å) Ba(3)-Cl(2) bond length. In the fourth Ba site, Ba(4) is bonded in a 10-coordinate geometry to one Ir(1), one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms. The Ba(4)-Ir(1) bond length is 3.35 Å. The Ba(4)-O(2) bond length is 2.74 Å. The Ba(4)-O(4) bond length is 2.91 Å. The Ba(4)-O(5) bond length is 2.70 Å. There is one shorter (2.79 Å) and one longer (3.37 Å) Ba(4)-O(1) bond length. There is one shorter (2.88 Å) and one longer (3.21 Å) Ba(4)-O(10) bond length. There is one shorter (2.68 Å) and one longer (3.34 Å) Ba(4)-O(12) bond length. In the fifth Ba site, Ba(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(6), one O(8), and one O(9) atom. The Ba(5)-O(1) bond length is 2.67 Å. The Ba(5)-O(10) bond length is 2.62 Å. The Ba(5)-O(12) bond length is 2.56 Å. The Ba(5)-O(6) bond length is 2.69 Å. The Ba(5)-O(8) bond length is 2.63 Å. The Ba(5)-O(9) bond length is 2.81 Å. In the sixth Ba site, Ba(6) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), one O(9), and one Cl(1) atom. The Ba(6)-O(11) bond length is 2.73 Å. The Ba(6)-O(3) bond length is 2.64 Å. The Ba(6)-O(6) bond length is 2.74 Å. The Ba(6)-O(7) bond length is 2.66 Å. The Ba(6)-O(8) bond length is 3.10 Å. The Ba(6)-O(9) bond length is 2.78 Å. The Ba(6)-Cl(1) bond length is 3.21 Å. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(1)-O(11) bond length is 2.34 Å. The Ca(1)-O(3) bond length is 2.52 Å. The Ca(1)-O(6) bond length is 2.72 Å. The Ca(1)-O(7) bond length is 2.30 Å. The Ca(1)-O(8) bond length is 2.30 Å. The Ca(1)-O(9) bond length is 2.34 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(5) atom. The Nb(1)-O(1) bond length is 2.21 Å. The Nb(1)-O(10) bond length is 2.13 Å. The Nb(1)-O(12) bond length is 2.00 Å. The Nb(1)-O(2) bond length is 1.94 Å. The Nb(1)-O(4) bond length is 1.92 Å. The Nb(1)-O(5) bond length is 2.01 Å. In the second Nb site, Nb(2) is bonded in a distorted octahedral geometry to one O(11), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Nb(2)-O(11) bond length is 1.94 Å. The Nb(2)-O(3) bond length is 1.97 Å. The Nb(2)-O(6) bond length is 2.27 Å. The Nb(2)-O(7) bond length is 2.07 Å. The Nb(2)-O(8) bond length is 2.10 Å. The Nb(2)-O(9) bond length is 1.95 Å. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(4), one O(1), one O(10), one O(6), and one O(8) atom. The Ir(1)-O(1) bond length is 2.01 Å. The Ir(1)-O(10) bond length is 2.11 Å. The Ir(1)-O(6) bond length is 2.04 Å. The Ir(1)-O(8) bond length is 2.12 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the third O site, O(3) is bonded to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaNb trigonal pyramids. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), and one Nb(1) atom. In the sixth O site, O(6) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(8)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(8)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded to one Ba(5), one Ba(6), one Ca(1), one Nb(2), and one Ir(1) atom to form distorted OBa2CaNbIr trigonal bipyramids that share  a cornercorner with one O(6)Ba2CaNbIr trigonal bipyramid,  a cornercorner with one O(3)Ba2CaNb trigonal pyramid, edges with two equivalent O(6)Ba2CaNbIr trigonal bipyramids, and  an edgeedge with one O(3)Ba2CaNb trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(5), one Ba(6), one Ca(1), and one Nb(2) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Nb(1), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(6), one Ca(1), and one Nb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), and one Nb(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Ba(3), one Ba(6), and two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms.