CaLaMnFeO6 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(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. 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 MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. Fe(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 FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom.
CaLaMnFeO6 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(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ca(1)-O(1) bond length is 2.38 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(3) bond length is 2.42 Å. The Ca(1)-O(4) bond length is 2.50 Å. There is one shorter (2.56 Å) and one longer (2.77 Å) Ca(1)-O(5) bond length. There is one shorter (2.57 Å) and one longer (2.76 Å) Ca(1)-O(6) bond length. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There is one shorter (2.58 Å) and one longer (3.01 Å) La(1)-O(1) bond length. There is one shorter (2.62 Å) and one longer (2.78 Å) La(1)-O(2) bond length. There is one shorter (2.62 Å) and one longer (2.77 Å) La(1)-O(3) bond length. There is one shorter (2.40 Å) and one longer (3.11 Å) La(1)-O(4) bond length. There is one shorter (2.45 Å) and one longer (3.18 Å) La(1)-O(5) bond length. There is one shorter (2.44 Å) and one longer (3.19 Å) La(1)-O(6) bond length. 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 MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. The Mn(1)-O(1) bond length is 1.93 Å. The Mn(1)-O(2) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 1.94 Å. The Mn(1)-O(6) bond length is 1.94 Å. Fe(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 FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.01 Å. The Fe(1)-O(6) bond length is 2.01 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), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom.