Ca3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Ca(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Fe(1) atom.
Ca3Fe2O5Cl2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)ClO5 square pyramids. All Ca(1)-O(1) bond lengths are 2.76 Å. All Ca(1)-O(2) bond lengths are 2.92 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent O(2) and five equivalent Cl(1) atoms. All Ca(2)-O(2) bond lengths are 2.41 Å. There are four shorter (3.00 Å) and one longer (3.42 Å) Ca(2)-Cl(1) bond length. Fe(1) is bonded to one O(1), four equivalent O(2), and one Cl(1) atom to form distorted FeClO5 square pyramids that share corners with five equivalent Fe(1)ClO5 square pyramids and faces with four equivalent Ca(1)O12 cuboctahedra. The Fe(1)-O(1) bond length is 1.91 Å. All Fe(1)-O(2) bond lengths are 1.97 Å. The Fe(1)-Cl(1) bond length is 2.85 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one Fe(1) atom.