Ca3CoMnO6 crystallizes in the triclinic P1 space group. There are six 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(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), 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(1), one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
Ca3CoMnO6 crystallizes in the triclinic P1 space group. There are six 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(12), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. The Ca(1)-O(1) bond length is 2.36 Å. The Ca(1)-O(11) bond length is 2.47 Å. The Ca(1)-O(12) bond length is 2.64 Å. The Ca(1)-O(3) bond length is 2.49 Å. The Ca(1)-O(4) bond length is 2.50 Å. The Ca(1)-O(6) bond length is 2.66 Å. The Ca(1)-O(7) bond length is 2.50 Å. The Ca(1)-O(9) bond length is 2.37 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Ca(2)-O(1) bond length is 2.50 Å. The Ca(2)-O(10) bond length is 2.65 Å. The Ca(2)-O(12) bond length is 2.49 Å. The Ca(2)-O(2) bond length is 2.36 Å. The Ca(2)-O(4) bond length is 2.66 Å. The Ca(2)-O(5) bond length is 2.49 Å. The Ca(2)-O(7) bond length is 2.36 Å. The Ca(2)-O(8) bond length is 2.48 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Ca(3)-O(10) bond length is 2.50 Å. The Ca(3)-O(11) bond length is 2.68 Å. The Ca(3)-O(2) bond length is 2.48 Å. The Ca(3)-O(3) bond length is 2.36 Å. The Ca(3)-O(5) bond length is 2.64 Å. The Ca(3)-O(6) bond length is 2.47 Å. The Ca(3)-O(8) bond length is 2.35 Å. The Ca(3)-O(9) bond length is 2.50 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. The Ca(4)-O(1) bond length is 2.49 Å. The Ca(4)-O(10) bond length is 2.50 Å. The Ca(4)-O(11) bond length is 2.36 Å. The Ca(4)-O(2) bond length is 2.65 Å. The Ca(4)-O(4) bond length is 2.36 Å. The Ca(4)-O(5) bond length is 2.49 Å. The Ca(4)-O(8) bond length is 2.65 Å. The Ca(4)-O(9) bond length is 2.48 Å. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. The Ca(5)-O(11) bond length is 2.49 Å. The Ca(5)-O(12) bond length is 2.35 Å. The Ca(5)-O(2) bond length is 2.47 Å. The Ca(5)-O(3) bond length is 2.65 Å. The Ca(5)-O(5) bond length is 2.36 Å. The Ca(5)-O(6) bond length is 2.48 Å. The Ca(5)-O(7) bond length is 2.51 Å. The Ca(5)-O(9) bond length is 2.68 Å. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The Ca(6)-O(1) bond length is 2.66 Å. The Ca(6)-O(10) bond length is 2.36 Å. The Ca(6)-O(12) bond length is 2.48 Å. The Ca(6)-O(3) bond length is 2.50 Å. The Ca(6)-O(4) bond length is 2.50 Å. The Ca(6)-O(6) bond length is 2.36 Å. The Ca(6)-O(7) bond length is 2.64 Å. The Ca(6)-O(8) bond length is 2.48 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 1.93 Å. The Mn(1)-O(6) bond length is 1.93 Å. The Mn(1)-O(7) bond length is 1.94 Å. The Mn(1)-O(8) bond length is 1.93 Å. The Mn(1)-O(9) bond length is 1.93 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom. The Mn(2)-O(1) bond length is 1.93 Å. The Mn(2)-O(10) bond length is 1.94 Å. The Mn(2)-O(11) bond length is 1.93 Å. The Mn(2)-O(12) bond length is 1.93 Å. The Mn(2)-O(2) bond length is 1.93 Å. The Mn(2)-O(3) bond length is 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom. The Co(1)-O(10) bond length is 2.14 Å. The Co(1)-O(11) bond length is 2.16 Å. The Co(1)-O(12) bond length is 2.19 Å. The Co(1)-O(4) bond length is 2.13 Å. The Co(1)-O(5) bond length is 2.19 Å. The Co(1)-O(6) bond length is 2.17 Å. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The Co(2)-O(1) bond length is 2.13 Å. The Co(2)-O(2) bond length is 2.19 Å. The Co(2)-O(3) bond length is 2.17 Å. The Co(2)-O(7) bond length is 2.16 Å. The Co(2)-O(8) bond length is 2.20 Å. The Co(2)-O(9) bond length is 2.14 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), one Mn(1), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the eighth O site, O(8) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(1), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(2), one Ca(5), one Ca(6), one Mn(2), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4MnCo octahedra. The corner-sharing octahedral tilt angles range from 0-64°.