CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Ca site, Ca(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. In the third Ca site, Ca(3) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the fourth Ca site, Ca(4) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form CaO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one O(10), one O(13), one O(14), one O(18), one O(2), one O(21), one O(22), and one O(6) atom. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(11), one O(14), one O(15), one O(19), one O(22), one O(23), one O(3), and one O(7) atom. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(23), one O(24), one O(4), and one O(8) atom. In the fourth La site, La(4) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(17), one O(21), one O(24), one O(5), and one O(9) atom. In the fifth La site, La(5) is bonded in a 3-coordinate geometry to one O(12), one O(16), one O(20), one O(24), one O(4), one O(5), and one O(8) atom. In the sixth La site, La(6) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(17), one O(2), one O(21), one O(5), one O(6), and one O(9) atom. In the seventh La site, La(7) is bonded in a 3-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(22), one O(3), one O(6), and one O(7) atom. In the eighth La site, La(8) is bonded in a 3-coordinate geometry to one O(11), one O(15), one O(19), one O(23), one O(3), one O(4), one O(7), and one O(8) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(17), one O(2), one O(21), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Ca(2)O6 octahedra and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the third Fe site, Fe(3) is bonded to one O(12), one O(15), one O(19), one O(23), one O(4), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(16), one O(20), one O(24), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(6), one La(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(7), one La(8), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(5), one La(8), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(4), one La(5), one La(6), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(6), one La(7), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(7), one La(8), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(5), one La(8), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(7), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), one La(2), one La(8), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(4), one La(6), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one La(7), and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(3), one La(8), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(7), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ca(3), one La(2), one La(8), and one Fe(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(4), one La(6), and one Fe(1) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one La(7), and one Fe(2) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(3), one La(8), and one Fe(3) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one La(5), and one Fe(4) atom.
CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. The Ca(1)-O(1) bond length is 2.28 Å. The Ca(1)-O(13) bond length is 2.28 Å. The Ca(1)-O(17) bond length is 2.31 Å. The Ca(1)-O(21) bond length is 2.29 Å. The Ca(1)-O(5) bond length is 2.29 Å. The Ca(1)-O(9) bond length is 2.31 Å. In the second Ca site, Ca(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form CaO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-35°. The Ca(2)-O(10) bond length is 2.30 Å. The Ca(2)-O(14) bond length is 2.28 Å. The Ca(2)-O(18) bond length is 2.30 Å. The Ca(2)-O(2) bond length is 2.29 Å. The Ca(2)-O(22) bond length is 2.29 Å. The Ca(2)-O(6) bond length is 2.29 Å. In the third Ca site, Ca(3) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form CaO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. The Ca(3)-O(11) bond length is 2.29 Å. The Ca(3)-O(15) bond length is 2.28 Å. The Ca(3)-O(19) bond length is 2.29 Å. The Ca(3)-O(23) bond length is 2.30 Å. The Ca(3)-O(3) bond length is 2.28 Å. The Ca(3)-O(7) bond length is 2.30 Å. In the fourth Ca site, Ca(4) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form CaO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra and corners with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. The Ca(4)-O(12) bond length is 2.30 Å. The Ca(4)-O(16) bond length is 2.28 Å. The Ca(4)-O(20) bond length is 2.30 Å. The Ca(4)-O(24) bond length is 2.29 Å. The Ca(4)-O(4) bond length is 2.28 Å. The Ca(4)-O(8) bond length is 2.29 Å. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one O(10), one O(13), one O(14), one O(18), one O(2), one O(21), one O(22), and one O(6) atom. The La(1)-O(10) bond length is 2.41 Å. The La(1)-O(13) bond length is 3.16 Å. The La(1)-O(14) bond length is 2.67 Å. The La(1)-O(18) bond length is 2.62 Å. The La(1)-O(2) bond length is 2.42 Å. The La(1)-O(21) bond length is 2.98 Å. The La(1)-O(22) bond length is 2.70 Å. The La(1)-O(6) bond length is 2.32 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(11), one O(14), one O(15), one O(19), one O(22), one O(23), one O(3), and one O(7) atom. The La(2)-O(11) bond length is 2.42 Å. The La(2)-O(14) bond length is 3.15 Å. The La(2)-O(15) bond length is 2.68 Å. The La(2)-O(19) bond length is 2.63 Å. The La(2)-O(22) bond length is 2.96 Å. The La(2)-O(23) bond length is 2.67 Å. The La(2)-O(3) bond length is 2.41 Å. The La(2)-O(7) bond length is 2.33 Å. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(23), one O(24), one O(4), and one O(8) atom. The La(3)-O(12) bond length is 2.42 Å. The La(3)-O(15) bond length is 3.14 Å. The La(3)-O(16) bond length is 2.66 Å. The La(3)-O(20) bond length is 2.64 Å. The La(3)-O(23) bond length is 2.98 Å. The La(3)-O(24) bond length is 2.68 Å. The La(3)-O(4) bond length is 2.41 Å. The La(3)-O(8) bond length is 2.33 Å. In the fourth La site, La(4) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(17), one O(21), one O(24), one O(5), and one O(9) atom. The La(4)-O(1) bond length is 2.42 Å. The La(4)-O(13) bond length is 2.67 Å. The La(4)-O(17) bond length is 2.63 Å. The La(4)-O(21) bond length is 2.70 Å. The La(4)-O(24) bond length is 2.98 Å. The La(4)-O(5) bond length is 2.32 Å. The La(4)-O(9) bond length is 2.41 Å. In the fifth La site, La(5) is bonded in a 3-coordinate geometry to one O(12), one O(16), one O(20), one O(24), one O(4), one O(5), and one O(8) atom. The La(5)-O(12) bond length is 2.62 Å. The La(5)-O(16) bond length is 2.42 Å. The La(5)-O(20) bond length is 2.41 Å. The La(5)-O(24) bond length is 2.32 Å. The La(5)-O(4) bond length is 2.67 Å. The La(5)-O(5) bond length is 2.98 Å. The La(5)-O(8) bond length is 2.69 Å. In the sixth La site, La(6) is bonded in a 3-coordinate geometry to one O(1), one O(13), one O(17), one O(2), one O(21), one O(5), one O(6), and one O(9) atom. The La(6)-O(1) bond length is 2.66 Å. The La(6)-O(13) bond length is 2.42 Å. The La(6)-O(17) bond length is 2.41 Å. The La(6)-O(2) bond length is 3.16 Å. The La(6)-O(21) bond length is 2.32 Å. The La(6)-O(5) bond length is 2.70 Å. The La(6)-O(6) bond length is 2.99 Å. The La(6)-O(9) bond length is 2.63 Å. In the seventh La site, La(7) is bonded in a 3-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(22), one O(3), one O(6), and one O(7) atom. The La(7)-O(10) bond length is 2.64 Å. The La(7)-O(14) bond length is 2.41 Å. The La(7)-O(18) bond length is 2.42 Å. The La(7)-O(2) bond length is 2.67 Å. The La(7)-O(22) bond length is 2.33 Å. The La(7)-O(3) bond length is 3.15 Å. The La(7)-O(6) bond length is 2.68 Å. The La(7)-O(7) bond length is 2.97 Å. In the eighth La site, La(8) is bonded in a 3-coordinate geometry to one O(11), one O(15), one O(19), one O(23), one O(3), one O(4), one O(7), and one O(8) atom. The La(8)-O(11) bond length is 2.63 Å. The La(8)-O(15) bond length is 2.41 Å. The La(8)-O(19) bond length is 2.42 Å. The La(8)-O(23) bond length is 2.33 Å. The La(8)-O(3) bond length is 2.67 Å. The La(8)-O(4) bond length is 3.14 Å. The La(8)-O(7) bond length is 2.68 Å. The La(8)-O(8) bond length is 2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(17), one O(2), one O(21), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. The Fe(1)-O(10) bond length is 1.92 Å. The Fe(1)-O(13) bond length is 1.89 Å. The Fe(1)-O(17) bond length is 1.92 Å. The Fe(1)-O(2) bond length is 1.89 Å. The Fe(1)-O(21) bond length is 2.13 Å. The Fe(1)-O(6) bond length is 2.14 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Ca(2)O6 octahedra and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. The Fe(2)-O(11) bond length is 1.91 Å. The Fe(2)-O(14) bond length is 1.90 Å. The Fe(2)-O(18) bond length is 1.91 Å. The Fe(2)-O(22) bond length is 2.14 Å. The Fe(2)-O(3) bond length is 1.89 Å. The Fe(2)-O(7) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(15), one O(19), one O(23), one O(4), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. The Fe(3)-O(12) bond length is 1.91 Å. The Fe(3)-O(15) bond length is 1.90 Å. The Fe(3)-O(19) bond length is 1.91 Å. The Fe(3)-O(23) bond length is 2.15 Å. The Fe(3)-O(4) bond length is 1.90 Å. The Fe(3)-O(8) bond length is 2.15 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(16), one O(20), one O(24), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra and corners with three equivalent Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. The Fe(4)-O(1) bond length is 1.89 Å. The Fe(4)-O(16) bond length is 1.89 Å. The Fe(4)-O(20) bond length is 1.92 Å. The Fe(4)-O(24) bond length is 2.14 Å. The Fe(4)-O(5) bond length is 2.13 Å. The Fe(4)-O(9) bond length is 1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(6), one La(7), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(7), one La(8), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(5), one La(8), and one Fe(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one La(4), one La(5), one La(6), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(6), one La(7), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(7), one La(8), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(5), one La(8), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(7), and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(3), one La(2), one La(8), and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(3) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(4), one La(6), and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one La(7), and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(3), one La(8), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(1), one La(4), one La(6), and one Fe(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(2), one La(1), one La(7), and one Fe(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ca(3), one La(2), one La(8), and one Fe(3) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Ca(4), one La(3), one La(5), and one Fe(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(4), one La(6), and one Fe(1) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one La(7), and one Fe(2) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Ca(3), one La(2), one La(3), one La(8), and one Fe(3) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Ca(4), one La(3), one La(4), one La(5), and one Fe(4) atom.