CaLa2Mn2(FeO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(8), one O(9), and two equivalent O(7) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(7) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(2), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Mn(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one Mn(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(1), one Mn(2), and one Fe(2) atom.
CaLa2Mn2(FeO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(8), one O(9), and two equivalent O(7) atoms. The Ca(1)-O(1) bond length is 2.42 Å. The Ca(1)-O(10) bond length is 2.57 Å. The Ca(1)-O(11) bond length is 2.58 Å. The Ca(1)-O(2) bond length is 2.45 Å. The Ca(1)-O(3) bond length is 2.46 Å. The Ca(1)-O(8) bond length is 2.52 Å. The Ca(1)-O(9) bond length is 2.53 Å. There is one shorter (2.61 Å) and one longer (2.88 Å) Ca(1)-O(7) bond length. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(6) atoms. The La(1)-O(10) bond length is 2.49 Å. The La(1)-O(11) bond length is 2.48 Å. The La(1)-O(2) bond length is 2.77 Å. The La(1)-O(3) bond length is 2.75 Å. The La(1)-O(4) bond length is 2.62 Å. The La(1)-O(5) bond length is 2.63 Å. The La(1)-O(8) bond length is 3.10 Å. The La(1)-O(9) bond length is 3.14 Å. There is one shorter (2.46 Å) and one longer (3.02 Å) La(1)-O(12) bond length. There is one shorter (2.66 Å) and one longer (2.84 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(7) atoms. The La(2)-O(10) bond length is 3.07 Å. The La(2)-O(11) bond length is 3.09 Å. The La(2)-O(2) bond length is 2.64 Å. The La(2)-O(3) bond length is 2.63 Å. The La(2)-O(4) bond length is 2.76 Å. The La(2)-O(5) bond length is 2.75 Å. The La(2)-O(8) bond length is 2.47 Å. The La(2)-O(9) bond length is 2.47 Å. There is one shorter (2.56 Å) and one longer (2.94 Å) La(2)-O(1) bond length. There is one shorter (2.45 Å) and one longer (3.04 Å) La(2)-O(7) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. The Mn(1)-O(10) bond length is 1.93 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(5) bond length is 1.92 Å. The Mn(1)-O(6) bond length is 1.90 Å. The Mn(1)-O(7) bond length is 1.97 Å. The Mn(1)-O(8) bond length is 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. The Mn(2)-O(1) bond length is 1.98 Å. The Mn(2)-O(11) bond length is 1.94 Å. The Mn(2)-O(12) bond length is 1.90 Å. The Mn(2)-O(2) bond length is 1.95 Å. The Mn(2)-O(4) bond length is 1.94 Å. The Mn(2)-O(9) bond length is 1.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-24°. The Fe(1)-O(11) bond length is 1.98 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 1.98 Å. The Fe(1)-O(6) bond length is 1.93 Å. The Fe(1)-O(7) bond length is 2.01 Å. The Fe(1)-O(9) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. The Fe(2)-O(1) bond length is 2.02 Å. The Fe(2)-O(10) bond length is 1.97 Å. The Fe(2)-O(12) bond length is 1.93 Å. The Fe(2)-O(3) bond length is 2.00 Å. The Fe(2)-O(5) bond length is 2.00 Å. The Fe(2)-O(8) bond length is 1.95 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(2), one Mn(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Mn(1), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent La(2), one Mn(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(1), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one La(2), one Mn(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(1), one Mn(2), and one Fe(2) atom.