Ca3CoO6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) 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(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), and one O(24) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(4), one O(6), 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(16), one O(17), one O(2), one O(3), one O(5), 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(4), one O(7), and one O(9) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(3), and one O(8) atom. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(21), one O(23), one O(3), one O(5), one O(7), 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(18), one O(2), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. In the ninth Ca site, Ca(9) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(20), one O(21), one O(23), and one O(5) atom. In the tenth Ca site, Ca(10) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(15), one O(18), one O(19), one O(22), one O(24), and one O(6) atom. In the eleventh Ca site, Ca(11) is bonded in a 8-coordinate geometry to one O(13), one O(17), one O(20), one O(21), one O(23), one O(3), one O(5), and one O(7) atom. In the twelfth Ca site, Ca(12) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(19), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(10), one O(16), one O(17), one O(20), one O(21), and one O(3) atom. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(12), one O(14), one O(2), one O(24), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded in an octahedral geometry to one O(15), one O(18), one O(19), one O(22), one O(4), and one O(9) atom. In the fourth Co site, Co(4) is bonded in an octahedral geometry to one O(1), one O(11), one O(13), one O(23), one O(5), and one O(7) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(6), one Ca(7), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Ca(12), one Ca(3), one Ca(5), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(11), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(12), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. 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 Ca(9), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(11), one Ca(5), one Ca(9), and one Co(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventeenth O site, O(17) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighteenth O site, O(18) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the nineteenth O site, O(19) is bonded to one Ca(1), one Ca(10), one Ca(12), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twentieth O site, O(20) is bonded to one Ca(11), one Ca(2), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-second O site, O(22) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids.
Ca3CoO6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) 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(9) atom. The Ca(1)-O(1) bond length is 2.35 Å. The Ca(1)-O(11) bond length is 2.55 Å. The Ca(1)-O(13) bond length is 2.43 Å. The Ca(1)-O(15) bond length is 2.46 Å. The Ca(1)-O(19) bond length is 2.54 Å. The Ca(1)-O(21) bond length is 2.40 Å. The Ca(1)-O(23) bond length is 2.38 Å. The Ca(1)-O(9) bond length is 2.40 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), and one O(24) atom. The Ca(2)-O(10) bond length is 2.43 Å. The Ca(2)-O(12) bond length is 2.62 Å. The Ca(2)-O(14) bond length is 2.36 Å. The Ca(2)-O(16) bond length is 2.45 Å. The Ca(2)-O(2) bond length is 2.33 Å. The Ca(2)-O(20) bond length is 2.51 Å. The Ca(2)-O(22) bond length is 2.45 Å. The Ca(2)-O(24) bond length is 2.43 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(4), one O(6), one O(7), and one O(9) atom. The Ca(3)-O(1) bond length is 2.46 Å. The Ca(3)-O(11) bond length is 2.43 Å. The Ca(3)-O(15) bond length is 2.34 Å. The Ca(3)-O(18) bond length is 2.43 Å. The Ca(3)-O(4) bond length is 2.36 Å. The Ca(3)-O(6) bond length is 2.46 Å. The Ca(3)-O(7) bond length is 2.51 Å. The Ca(3)-O(9) bond length is 2.64 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(16), one O(17), one O(2), one O(3), one O(5), and one O(8) atom. The Ca(4)-O(10) bond length is 2.55 Å. The Ca(4)-O(12) bond length is 2.40 Å. The Ca(4)-O(16) bond length is 2.34 Å. The Ca(4)-O(17) bond length is 2.39 Å. The Ca(4)-O(2) bond length is 2.45 Å. The Ca(4)-O(3) bond length is 2.42 Å. The Ca(4)-O(5) bond length is 2.39 Å. The Ca(4)-O(8) bond length is 2.53 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(4), one O(7), and one O(9) atom. The Ca(5)-O(1) bond length is 2.57 Å. The Ca(5)-O(11) bond length is 2.45 Å. The Ca(5)-O(13) bond length is 2.39 Å. The Ca(5)-O(15) bond length is 2.52 Å. The Ca(5)-O(19) bond length is 2.35 Å. The Ca(5)-O(4) bond length is 2.37 Å. The Ca(5)-O(7) bond length is 2.49 Å. The Ca(5)-O(9) bond length is 2.39 Å. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(3), and one O(8) atom. The Ca(6)-O(10) bond length is 2.45 Å. The Ca(6)-O(12) bond length is 2.39 Å. The Ca(6)-O(14) bond length is 2.37 Å. The Ca(6)-O(16) bond length is 2.56 Å. The Ca(6)-O(2) bond length is 2.52 Å. The Ca(6)-O(20) bond length is 2.49 Å. The Ca(6)-O(3) bond length is 2.39 Å. The Ca(6)-O(8) bond length is 2.35 Å. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(21), one O(23), one O(3), one O(5), one O(7), and one O(9) atom. The Ca(7)-O(1) bond length is 2.42 Å. The Ca(7)-O(17) bond length is 2.37 Å. The Ca(7)-O(21) bond length is 2.45 Å. The Ca(7)-O(23) bond length is 2.41 Å. The Ca(7)-O(3) bond length is 2.64 Å. The Ca(7)-O(5) bond length is 2.56 Å. The Ca(7)-O(7) bond length is 2.49 Å. The Ca(7)-O(9) bond length is 2.43 Å. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(10), one O(18), one O(2), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. The Ca(8)-O(10) bond length is 2.35 Å. The Ca(8)-O(18) bond length is 2.42 Å. The Ca(8)-O(2) bond length is 2.45 Å. The Ca(8)-O(22) bond length is 2.48 Å. The Ca(8)-O(24) bond length is 2.41 Å. The Ca(8)-O(4) bond length is 2.54 Å. The Ca(8)-O(6) bond length is 2.50 Å. The Ca(8)-O(8) bond length is 2.49 Å. In the ninth Ca site, Ca(9) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(20), one O(21), one O(23), and one O(5) atom. The Ca(9)-O(12) bond length is 2.42 Å. The Ca(9)-O(13) bond length is 2.65 Å. The Ca(9)-O(16) bond length is 2.43 Å. The Ca(9)-O(17) bond length is 2.41 Å. The Ca(9)-O(20) bond length is 2.48 Å. The Ca(9)-O(21) bond length is 2.56 Å. The Ca(9)-O(23) bond length is 2.38 Å. The Ca(9)-O(5) bond length is 2.44 Å. In the tenth Ca site, Ca(10) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(15), one O(18), one O(19), one O(22), one O(24), and one O(6) atom. The Ca(10)-O(11) bond length is 2.35 Å. The Ca(10)-O(14) bond length is 2.54 Å. The Ca(10)-O(15) bond length is 2.45 Å. The Ca(10)-O(18) bond length is 2.41 Å. The Ca(10)-O(19) bond length is 2.48 Å. The Ca(10)-O(22) bond length is 2.51 Å. The Ca(10)-O(24) bond length is 2.41 Å. The Ca(10)-O(6) bond length is 2.46 Å. In the eleventh Ca site, Ca(11) is bonded in a 8-coordinate geometry to one O(13), one O(17), one O(20), one O(21), one O(23), one O(3), one O(5), and one O(7) atom. The Ca(11)-O(13) bond length is 2.50 Å. The Ca(11)-O(17) bond length is 2.51 Å. The Ca(11)-O(20) bond length is 2.47 Å. The Ca(11)-O(21) bond length is 2.41 Å. The Ca(11)-O(23) bond length is 2.51 Å. The Ca(11)-O(3) bond length is 2.50 Å. The Ca(11)-O(5) bond length is 2.40 Å. The Ca(11)-O(7) bond length is 2.48 Å. In the twelfth Ca site, Ca(12) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(19), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. The Ca(12)-O(14) bond length is 2.39 Å. The Ca(12)-O(18) bond length is 2.57 Å. The Ca(12)-O(19) bond length is 2.44 Å. The Ca(12)-O(22) bond length is 2.52 Å. The Ca(12)-O(24) bond length is 2.58 Å. The Ca(12)-O(4) bond length is 2.38 Å. The Ca(12)-O(6) bond length is 2.51 Å. The Ca(12)-O(8) bond length is 2.44 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(10), one O(16), one O(17), one O(20), one O(21), and one O(3) atom. The Co(1)-O(10) bond length is 1.93 Å. The Co(1)-O(16) bond length is 1.98 Å. The Co(1)-O(17) bond length is 1.87 Å. The Co(1)-O(20) bond length is 1.82 Å. The Co(1)-O(21) bond length is 1.86 Å. The Co(1)-O(3) bond length is 1.80 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(12), one O(14), one O(2), one O(24), one O(6), and one O(8) atom. The Co(2)-O(12) bond length is 1.81 Å. The Co(2)-O(14) bond length is 1.90 Å. The Co(2)-O(2) bond length is 1.97 Å. The Co(2)-O(24) bond length is 1.85 Å. The Co(2)-O(6) bond length is 1.80 Å. The Co(2)-O(8) bond length is 1.93 Å. In the third Co site, Co(3) is bonded in an octahedral geometry to one O(15), one O(18), one O(19), one O(22), one O(4), and one O(9) atom. The Co(3)-O(15) bond length is 1.95 Å. The Co(3)-O(18) bond length is 1.85 Å. The Co(3)-O(19) bond length is 1.93 Å. The Co(3)-O(22) bond length is 1.80 Å. The Co(3)-O(4) bond length is 1.90 Å. The Co(3)-O(9) bond length is 1.81 Å. In the fourth Co site, Co(4) is bonded in an octahedral geometry to one O(1), one O(11), one O(13), one O(23), one O(5), and one O(7) atom. The Co(4)-O(1) bond length is 1.94 Å. The Co(4)-O(11) bond length is 1.94 Å. The Co(4)-O(13) bond length is 1.80 Å. The Co(4)-O(23) bond length is 1.87 Å. The Co(4)-O(5) bond length is 1.86 Å. The Co(4)-O(7) bond length is 1.83 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(6), one Ca(7), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Ca(12), one Ca(3), one Ca(5), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(11), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(12), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. 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 Ca(9), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(11), one Ca(5), one Ca(9), and one Co(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventeenth O site, O(17) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighteenth O site, O(18) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the nineteenth O site, O(19) is bonded to one Ca(1), one Ca(10), one Ca(12), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twentieth O site, O(20) is bonded to one Ca(11), one Ca(2), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-second O site, O(22) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids.