CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. 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 17-28°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom.
CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ca(1)-O(6) bond length is 2.77 Å. The Ca(1)-O(7) bond length is 2.38 Å. Both Ca(1)-O(1) bond lengths are 2.42 Å. Both Ca(1)-O(2) bond lengths are 2.45 Å. Both Ca(1)-O(4) bond lengths are 2.90 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(2)-O(6) bond length is 2.37 Å. The Ca(2)-O(7) bond length is 2.79 Å. Both Ca(2)-O(1) bond lengths are 2.45 Å. Both Ca(2)-O(3) bond lengths are 2.46 Å. Both Ca(2)-O(4) bond lengths are 2.89 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms. The La(1)-O(5) bond length is 2.68 Å. The La(1)-O(6) bond length is 2.65 Å. Both La(1)-O(1) bond lengths are 3.04 Å. Both La(1)-O(2) bond lengths are 2.90 Å. Both La(1)-O(3) bond lengths are 2.58 Å. Both La(1)-O(4) bond lengths are 2.55 Å. There is one shorter (2.41 Å) and one longer (3.15 Å) La(1)-O(8) bond length. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The La(2)-O(7) bond length is 2.64 Å. The La(2)-O(8) bond length is 2.78 Å. Both La(2)-O(1) bond lengths are 3.04 Å. Both La(2)-O(2) bond lengths are 2.57 Å. Both La(2)-O(3) bond lengths are 2.84 Å. Both La(2)-O(4) bond lengths are 2.55 Å. There is one shorter (2.42 Å) and one longer (3.15 Å) La(2)-O(5) 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(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(4) bond length is 1.97 Å. The Mn(1)-O(7) bond length is 1.96 Å. The Mn(1)-O(8) bond length is 1.97 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 17-28°. The Mn(2)-O(1) bond length is 1.94 Å. The Mn(2)-O(2) bond length is 1.95 Å. The Mn(2)-O(3) bond length is 2.04 Å. The Mn(2)-O(4) bond length is 2.05 Å. The Mn(2)-O(5) bond length is 1.97 Å. The Mn(2)-O(6) bond length is 1.96 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(1) atoms. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the seventh O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one La(1), one La(2), one Mn(1), and one Mn(2) atom.