Ca2YFeO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms.
Ca2YFeO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.52 Å. There is one shorter (2.31 Å) and one longer (2.47 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(3) bond distances ranging from 2.42-2.70 Å. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (2.19 Å) and one longer (2.21 Å) Y(1)-O(1) bond length. Both Y(1)-O(2) bond lengths are 2.12 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. Both Fe(1)-O(2) bond lengths are 2.13 Å. There are two shorter (1.98 Å) and two longer (2.04 Å) Fe(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms.