CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(14), two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(14), two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(13), one O(2), two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), two equivalent O(15), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(14), one O(8), two equivalent O(10), two equivalent O(16), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(1), one O(8), two equivalent O(11), two equivalent O(15), two equivalent O(16), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the second Mn site, Mn(2) is bonded to one O(10), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(15), one O(16), one O(3), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(4), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(4), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(4), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent La(4), and two equivalent Mn(3) atoms. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(2), and two equivalent Mn(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Mn(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(3), and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one Mn(2), and one Mn(3) atom.
CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(14), two equivalent O(10), two equivalent O(5), and two equivalent O(9) atoms. The Ca(1)-O(1) bond length is 2.58 Å. The Ca(1)-O(14) bond length is 2.37 Å. Both Ca(1)-O(10) bond lengths are 2.42 Å. Both Ca(1)-O(5) bond lengths are 2.54 Å. Both Ca(1)-O(9) bond lengths are 2.85 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(12), one O(7), two equivalent O(15), two equivalent O(3), and two equivalent O(4) atoms. The Ca(2)-O(12) bond length is 2.38 Å. The Ca(2)-O(7) bond length is 2.53 Å. Both Ca(2)-O(15) bond lengths are 2.59 Å. Both Ca(2)-O(3) bond lengths are 2.74 Å. Both Ca(2)-O(4) bond lengths are 2.43 Å. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(14), two equivalent O(15), two equivalent O(3), and two equivalent O(5) atoms. The Ca(3)-O(1) bond length is 2.37 Å. The Ca(3)-O(11) bond length is 2.63 Å. The Ca(3)-O(14) bond length is 3.04 Å. Both Ca(3)-O(15) bond lengths are 2.77 Å. Both Ca(3)-O(3) bond lengths are 2.59 Å. Both Ca(3)-O(5) bond lengths are 2.46 Å. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(12), one O(2), two equivalent O(16), two equivalent O(4), and two equivalent O(6) atoms. The Ca(4)-O(12) bond length is 2.58 Å. The Ca(4)-O(2) bond length is 2.38 Å. Both Ca(4)-O(16) bond lengths are 2.76 Å. Both Ca(4)-O(4) bond lengths are 2.58 Å. Both Ca(4)-O(6) bond lengths are 2.44 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(13), one O(2), two equivalent O(10), two equivalent O(6), and two equivalent O(9) atoms. The La(1)-O(13) bond length is 2.41 Å. The La(1)-O(2) bond length is 2.55 Å. Both La(1)-O(10) bond lengths are 2.83 Å. Both La(1)-O(6) bond lengths are 2.60 Å. Both La(1)-O(9) bond lengths are 2.46 Å. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), two equivalent O(15), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms. The La(2)-O(12) bond length is 2.92 Å. The La(2)-O(13) bond length is 2.64 Å. Both La(2)-O(15) bond lengths are 2.44 Å. Both La(2)-O(3) bond lengths are 3.12 Å. Both La(2)-O(5) bond lengths are 2.77 Å. There is one shorter (2.42 Å) and one longer (3.11 Å) La(2)-O(7) bond length. Both La(2)-O(9) bond lengths are 2.60 Å. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(14), one O(8), two equivalent O(10), two equivalent O(16), and two equivalent O(6) atoms. The La(3)-O(14) bond length is 2.58 Å. The La(3)-O(8) bond length is 2.43 Å. Both La(3)-O(10) bond lengths are 2.59 Å. Both La(3)-O(16) bond lengths are 2.44 Å. Both La(3)-O(6) bond lengths are 2.76 Å. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one O(1), one O(8), two equivalent O(11), two equivalent O(15), two equivalent O(16), two equivalent O(3), and two equivalent O(4) atoms. The La(4)-O(1) bond length is 2.98 Å. The La(4)-O(8) bond length is 2.54 Å. There is one shorter (2.42 Å) and one longer (3.12 Å) La(4)-O(11) bond length. Both La(4)-O(15) bond lengths are 3.15 Å. Both La(4)-O(16) bond lengths are 2.66 Å. Both La(4)-O(3) bond lengths are 2.45 Å. Both La(4)-O(4) bond lengths are 2.75 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(15), one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. The Mn(1)-O(1) bond length is 1.94 Å. The Mn(1)-O(15) bond length is 2.01 Å. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(7) bond length is 1.99 Å. The Mn(1)-O(9) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. The Mn(2)-O(10) bond length is 2.02 Å. The Mn(2)-O(16) bond length is 1.99 Å. The Mn(2)-O(2) bond length is 1.94 Å. The Mn(2)-O(4) bond length is 1.94 Å. The Mn(2)-O(6) bond length is 1.96 Å. The Mn(2)-O(8) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded to one O(11), one O(12), one O(15), one O(16), one O(3), and one O(4) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. The Mn(3)-O(11) bond length is 1.98 Å. The Mn(3)-O(12) bond length is 1.94 Å. The Mn(3)-O(15) bond length is 1.95 Å. The Mn(3)-O(16) bond length is 1.97 Å. The Mn(3)-O(3) bond length is 2.05 Å. The Mn(3)-O(4) bond length is 2.04 Å. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 17-29°. The Mn(4)-O(10) bond length is 1.95 Å. The Mn(4)-O(13) bond length is 1.98 Å. The Mn(4)-O(14) bond length is 1.95 Å. The Mn(4)-O(5) bond length is 2.04 Å. The Mn(4)-O(6) bond length is 2.08 Å. The Mn(4)-O(9) bond length is 1.96 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(4), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), one La(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(4), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(4), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(3), one La(4), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Mn(2), and one Mn(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent La(4), and two equivalent Mn(3) atoms. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one La(2), and two equivalent Mn(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(1), one La(2), and two equivalent Mn(4) atoms. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one La(3), and two equivalent Mn(4) atoms. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(2), one La(4), one Mn(1), and one Mn(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one Mn(2), and one Mn(3) atom.