CaFe2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Fe(1) atom.
CaFe2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Ca(1)-O(1) bond lengths are 2.41 Å. Both Ca(1)-O(2) bond lengths are 2.56 Å. All Ca(1)-O(3) bond lengths are 2.42 Å. Fe(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. The Fe(1)-O(1) bond length is 1.89 Å. The Fe(1)-O(3) bond length is 1.84 Å. There is one shorter (1.98 Å) and two longer (2.01 Å) Fe(1)-O(2) 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 Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Fe(1) atom.