CaMnFeO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(1) atoms.
CaMnFeO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(4) bond length is 2.32 Å. The Ca(1)-O(5) bond length is 2.29 Å. There is one shorter (2.37 Å) and one longer (2.42 Å) Ca(1)-O(1) bond length. There is one shorter (2.42 Å) and one longer (2.43 Å) Ca(1)-O(2) bond length. There is one shorter (2.59 Å) and one longer (2.93 Å) Ca(1)-O(3) bond length. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(4) bond length is 1.92 Å. There is one shorter (1.91 Å) and one longer (2.04 Å) Mn(1)-O(1) bond length. There is one shorter (1.92 Å) and one longer (2.04 Å) Mn(1)-O(2) bond length. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-43°. The Fe(1)-O(3) bond length is 1.84 Å. The Fe(1)-O(4) bond length is 1.84 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Fe(1)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(1) atoms.