CaYMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom.
CaYMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.38 Å. The Ca(1)-O(2) bond length is 2.30 Å. The Ca(1)-O(5) bond length is 2.35 Å. The Ca(1)-O(6) bond length is 2.37 Å. There is one shorter (2.56 Å) and one longer (2.78 Å) Ca(1)-O(3) bond length. There is one shorter (2.58 Å) and one longer (2.72 Å) Ca(1)-O(4) bond length. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Y(1)-O(1) bond length is 2.24 Å. The Y(1)-O(2) bond length is 2.29 Å. The Y(1)-O(3) bond length is 2.31 Å. The Y(1)-O(4) bond length is 2.31 Å. There is one shorter (2.47 Å) and one longer (2.81 Å) Y(1)-O(5) bond length. There is one shorter (2.50 Å) and one longer (2.74 Å) Y(1)-O(6) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. The Mn(1)-O(1) bond length is 1.95 Å. The Mn(1)-O(2) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(6) bond length is 1.95 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. The Mn(2)-O(1) bond length is 2.16 Å. The Mn(2)-O(2) bond length is 2.14 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 1.97 Å. The Mn(2)-O(5) bond length is 1.97 Å. The Mn(2)-O(6) bond length is 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom.