Ca2IrCoO6 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(15), one O(18), one O(19), one O(23), one O(6), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(17), one O(20), one O(24), one O(5), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(17), one O(19), one O(21), one O(5), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(20), one O(22), one O(6), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(21), one O(23), and one O(3) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), one O(24), and one O(4) atom. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(21), one O(24), one O(4), and one O(9) atom. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(2), one O(22), one O(23), and one O(3) atom. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(11), one O(13), one O(17), one O(23), and one O(7) atom to form IrO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ir site, Ir(2) is bonded to one O(12), one O(14), one O(18), one O(2), one O(24), and one O(8) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. In the third Ir site, Ir(3) is bonded to one O(16), one O(20), one O(21), one O(4), one O(5), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. In the fourth Ir site, Ir(4) is bonded to one O(10), one O(15), one O(19), one O(22), one O(3), and one O(6) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(16), one O(2), one O(20), one O(22), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with two equivalent Ir(3)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Co site, Co(2) is bonded to one O(11), one O(14), one O(18), one O(23), one O(3), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(2)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the third Co site, Co(3) is bonded to one O(1), one O(15), one O(19), one O(21), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(3)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the fourth Co site, Co(4) is bonded to one O(12), one O(13), one O(17), one O(24), one O(4), and one O(5) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(2)O6 octahedra, and corners with two equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(5), one Ca(7), one Ir(1), and one Co(3) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the second O site, O(2) is bonded to one Ca(6), one Ca(8), one Ir(2), and one Co(1) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the third O site, O(3) is bonded to one Ca(5), one Ca(8), one Ir(4), and one Co(2) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the fourth O site, O(4) is bonded to one Ca(6), one Ca(7), one Ir(3), and one Co(4) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ir(3), and one Co(4) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(4), one Ir(4), and one Co(2) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), one Ir(1), and one Co(3) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(4), one Ir(2), and one Co(1) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(7), one Ir(3), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(8), one Ir(4), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ir(1), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ir(2), and one Co(4) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(5), one Ca(7), one Ir(1), and one Co(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(6), one Ca(8), one Ir(2), and one Co(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), one Ca(8), one Ir(4), and one Co(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(6), one Ca(7), one Ir(3), and one Co(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(7), one Ir(1), and one Co(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(8), one Ir(2), and one Co(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ir(4), and one Co(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ir(3), and one Co(1) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(5), one Ca(7), one Ir(3), and one Co(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(6), one Ca(8), one Ir(4), and one Co(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), one Ca(8), one Ir(1), and one Co(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(6), one Ca(7), one Ir(2), and one Co(4) atom.
Ca2IrCoO6 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(15), one O(18), one O(19), one O(23), one O(6), and one O(7) atom. The Ca(1)-O(10) bond length is 2.33 Å. The Ca(1)-O(11) bond length is 2.56 Å. The Ca(1)-O(15) bond length is 2.66 Å. The Ca(1)-O(18) bond length is 2.33 Å. The Ca(1)-O(19) bond length is 2.54 Å. The Ca(1)-O(23) bond length is 2.71 Å. The Ca(1)-O(6) bond length is 2.30 Å. The Ca(1)-O(7) bond length is 2.35 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(16), one O(17), one O(20), one O(24), one O(5), one O(8), and one O(9) atom. The Ca(2)-O(12) bond length is 2.58 Å. The Ca(2)-O(16) bond length is 2.65 Å. The Ca(2)-O(17) bond length is 2.34 Å. The Ca(2)-O(20) bond length is 2.54 Å. The Ca(2)-O(24) bond length is 2.75 Å. The Ca(2)-O(5) bond length is 2.31 Å. The Ca(2)-O(8) bond length is 2.40 Å. The Ca(2)-O(9) bond length is 2.34 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(17), one O(19), one O(21), one O(5), one O(7), and one O(9) atom. The Ca(3)-O(11) bond length is 2.35 Å. The Ca(3)-O(13) bond length is 2.67 Å. The Ca(3)-O(17) bond length is 2.55 Å. The Ca(3)-O(19) bond length is 2.33 Å. The Ca(3)-O(21) bond length is 2.69 Å. The Ca(3)-O(5) bond length is 2.37 Å. The Ca(3)-O(7) bond length is 2.31 Å. The Ca(3)-O(9) bond length is 2.55 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(18), one O(20), one O(22), one O(6), and one O(8) atom. The Ca(4)-O(10) bond length is 2.55 Å. The Ca(4)-O(12) bond length is 2.33 Å. The Ca(4)-O(14) bond length is 2.67 Å. The Ca(4)-O(18) bond length is 2.54 Å. The Ca(4)-O(20) bond length is 2.37 Å. The Ca(4)-O(22) bond length is 2.68 Å. The Ca(4)-O(6) bond length is 2.37 Å. The Ca(4)-O(8) bond length is 2.30 Å. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(21), one O(23), and one O(3) atom. The Ca(5)-O(1) bond length is 2.30 Å. The Ca(5)-O(11) bond length is 2.66 Å. The Ca(5)-O(13) bond length is 2.32 Å. The Ca(5)-O(15) bond length is 2.55 Å. The Ca(5)-O(19) bond length is 2.69 Å. The Ca(5)-O(21) bond length is 2.33 Å. The Ca(5)-O(23) bond length is 2.55 Å. The Ca(5)-O(3) bond length is 2.35 Å. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), one O(24), and one O(4) atom. The Ca(6)-O(12) bond length is 2.68 Å. The Ca(6)-O(14) bond length is 2.35 Å. The Ca(6)-O(16) bond length is 2.57 Å. The Ca(6)-O(2) bond length is 2.31 Å. The Ca(6)-O(20) bond length is 2.68 Å. The Ca(6)-O(22) bond length is 2.35 Å. The Ca(6)-O(24) bond length is 2.53 Å. The Ca(6)-O(4) bond length is 2.40 Å. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(21), one O(24), one O(4), and one O(9) atom. The Ca(7)-O(1) bond length is 2.37 Å. The Ca(7)-O(13) bond length is 2.57 Å. The Ca(7)-O(16) bond length is 2.33 Å. The Ca(7)-O(17) bond length is 2.70 Å. The Ca(7)-O(21) bond length is 2.54 Å. The Ca(7)-O(24) bond length is 2.35 Å. The Ca(7)-O(4) bond length is 2.31 Å. The Ca(7)-O(9) bond length is 2.66 Å. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(2), one O(22), one O(23), and one O(3) atom. The Ca(8)-O(10) bond length is 2.66 Å. The Ca(8)-O(14) bond length is 2.56 Å. The Ca(8)-O(15) bond length is 2.35 Å. The Ca(8)-O(18) bond length is 2.72 Å. The Ca(8)-O(2) bond length is 2.36 Å. The Ca(8)-O(22) bond length is 2.55 Å. The Ca(8)-O(23) bond length is 2.32 Å. The Ca(8)-O(3) bond length is 2.31 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(11), one O(13), one O(17), one O(23), and one O(7) atom to form IrO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Ir(1)-O(1) bond length is 2.01 Å. The Ir(1)-O(11) bond length is 2.00 Å. The Ir(1)-O(13) bond length is 1.95 Å. The Ir(1)-O(17) bond length is 1.97 Å. The Ir(1)-O(23) bond length is 2.01 Å. The Ir(1)-O(7) bond length is 2.00 Å. In the second Ir site, Ir(2) is bonded to one O(12), one O(14), one O(18), one O(2), one O(24), and one O(8) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. The Ir(2)-O(12) bond length is 1.96 Å. The Ir(2)-O(14) bond length is 2.01 Å. The Ir(2)-O(18) bond length is 2.01 Å. The Ir(2)-O(2) bond length is 1.95 Å. The Ir(2)-O(24) bond length is 1.96 Å. The Ir(2)-O(8) bond length is 1.95 Å. In the third Ir site, Ir(3) is bonded to one O(16), one O(20), one O(21), one O(4), one O(5), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and corners with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. The Ir(3)-O(16) bond length is 1.97 Å. The Ir(3)-O(20) bond length is 1.97 Å. The Ir(3)-O(21) bond length is 2.01 Å. The Ir(3)-O(4) bond length is 1.96 Å. The Ir(3)-O(5) bond length is 1.96 Å. The Ir(3)-O(9) bond length is 2.02 Å. In the fourth Ir site, Ir(4) is bonded to one O(10), one O(15), one O(19), one O(22), one O(3), and one O(6) atom to form IrO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Ir(4)-O(10) bond length is 1.96 Å. The Ir(4)-O(15) bond length is 2.00 Å. The Ir(4)-O(19) bond length is 2.00 Å. The Ir(4)-O(22) bond length is 1.96 Å. The Ir(4)-O(3) bond length is 1.99 Å. The Ir(4)-O(6) bond length is 2.00 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(16), one O(2), one O(20), one O(22), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra, corners with two equivalent Ir(3)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Co(1)-O(10) bond length is 2.07 Å. The Co(1)-O(16) bond length is 2.07 Å. The Co(1)-O(2) bond length is 2.03 Å. The Co(1)-O(20) bond length is 2.09 Å. The Co(1)-O(22) bond length is 2.09 Å. The Co(1)-O(8) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(11), one O(14), one O(18), one O(23), one O(3), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(2)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Co(2)-O(11) bond length is 2.00 Å. The Co(2)-O(14) bond length is 2.00 Å. The Co(2)-O(18) bond length is 2.00 Å. The Co(2)-O(23) bond length is 1.98 Å. The Co(2)-O(3) bond length is 1.99 Å. The Co(2)-O(6) bond length is 1.98 Å. In the third Co site, Co(3) is bonded to one O(1), one O(15), one O(19), one O(21), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(3)O6 octahedra, and corners with two equivalent Ir(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Co(3)-O(1) bond length is 1.98 Å. The Co(3)-O(15) bond length is 1.99 Å. The Co(3)-O(19) bond length is 1.99 Å. The Co(3)-O(21) bond length is 1.99 Å. The Co(3)-O(7) bond length is 1.98 Å. The Co(3)-O(9) bond length is 1.99 Å. In the fourth Co site, Co(4) is bonded to one O(12), one O(13), one O(17), one O(24), one O(4), and one O(5) atom to form CoO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with two equivalent Ir(2)O6 octahedra, and corners with two equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Co(4)-O(12) bond length is 2.08 Å. The Co(4)-O(13) bond length is 2.08 Å. The Co(4)-O(17) bond length is 2.08 Å. The Co(4)-O(24) bond length is 2.09 Å. The Co(4)-O(4) bond length is 2.02 Å. The Co(4)-O(5) bond length is 2.02 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(5), one Ca(7), one Ir(1), and one Co(3) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the second O site, O(2) is bonded to one Ca(6), one Ca(8), one Ir(2), and one Co(1) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the third O site, O(3) is bonded to one Ca(5), one Ca(8), one Ir(4), and one Co(2) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the fourth O site, O(4) is bonded to one Ca(6), one Ca(7), one Ir(3), and one Co(4) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ir(3), and one Co(4) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(4), one Ir(4), and one Co(2) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), one Ir(1), and one Co(3) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(4), one Ir(2), and one Co(1) atom to form distorted corner-sharing OCa2CoIr tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(7), one Ir(3), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(8), one Ir(4), and one Co(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ir(1), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ir(2), and one Co(4) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(5), one Ca(7), one Ir(1), and one Co(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(6), one Ca(8), one Ir(2), and one Co(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), one Ca(8), one Ir(4), and one Co(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(6), one Ca(7), one Ir(3), and one Co(1) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ca(7), one Ir(1), and one Co(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(8), one Ir(2), and one Co(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ir(4), and one Co(3) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ir(3), and one Co(1) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(5), one Ca(7), one Ir(3), and one Co(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(6), one Ca(8), one Ir(4), and one Co(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(5), one Ca(8), one Ir(1), and one Co(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(6), one Ca(7), one Ir(2), and one Co(4) atom.