Ca2YCoO5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Y(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), and four equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Y(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Y(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.
Ca2YCoO5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Ca(1)-O(1) bond length is 2.67 Å. The Ca(1)-O(3) bond length is 2.35 Å. There is one shorter (2.57 Å) and one longer (2.69 Å) Ca(1)-O(2) bond length. There is one shorter (2.46 Å) and one longer (2.58 Å) Ca(1)-O(4) bond length. There is one shorter (2.47 Å) and one longer (2.58 Å) Ca(1)-O(5) bond length. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The Ca(2)-O(1) bond length is 2.64 Å. The Ca(2)-O(2) bond length is 2.38 Å. There is one shorter (2.56 Å) and one longer (2.74 Å) Ca(2)-O(3) bond length. There is one shorter (2.45 Å) and one longer (2.61 Å) Ca(2)-O(4) bond length. There is one shorter (2.43 Å) and one longer (2.57 Å) Ca(2)-O(5) bond length. Y(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. The Y(1)-O(2) bond length is 2.18 Å. The Y(1)-O(3) bond length is 2.14 Å. There are a spread of Y(1)-O(1) bond distances ranging from 2.21-3.21 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Both Co(1)-O(2) bond lengths are 2.16 Å. Both Co(1)-O(4) bond lengths are 1.86 Å. Both Co(1)-O(5) bond lengths are 1.85 Å. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. Both Co(2)-O(3) bond lengths are 2.25 Å. Both Co(2)-O(4) bond lengths are 1.90 Å. Both Co(2)-O(5) bond lengths are 1.90 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), and four equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Y(1), and one Co(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Y(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Co(1), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.