Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(1)Ca4Fe2 octahedra, corners with six equivalent O(2)Ca5Fe octahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, faces with two equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. In the second O site, O(2) is bonded to five equivalent Ca(2) and one Fe(1) atom to form distorted OCa5Fe octahedra that share corners with four equivalent O(2)Ca5Fe octahedra, corners with twelve equivalent O(1)Ca4Fe2 octahedra, edges with eight equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Fe(1) atom.
Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Cl(1) atoms. All Ca(1)-O(1) bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca(1)-Cl(1) bond length. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Ca(2)-O(1) bond lengths are 2.72 Å. There is one shorter (2.23 Å) and four longer (2.78 Å) Ca(2)-O(2) bond lengths. Fe(1) is bonded to one O(2), four equivalent O(1), and one Cl(1) atom to form distorted corner-sharing FeClO5 square pyramids. The Fe(1)-O(2) bond length is 1.92 Å. All Fe(1)-O(1) bond lengths are 1.98 Å. The Fe(1)-Cl(1) bond length is 2.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with two equivalent O(1)Ca4Fe2 octahedra, corners with six equivalent O(2)Ca5Fe octahedra, edges with two equivalent O(1)Ca4Fe2 octahedra, faces with two equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-54°. In the second O site, O(2) is bonded to five equivalent Ca(2) and one Fe(1) atom to form distorted OCa5Fe octahedra that share corners with four equivalent O(2)Ca5Fe octahedra, corners with twelve equivalent O(1)Ca4Fe2 octahedra, edges with eight equivalent O(2)Ca5Fe octahedra, and faces with four equivalent O(1)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 14-54°. Cl(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Fe(1) atom.