CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms.
CaFeO2Cl crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), two equivalent O(3), and one Cl(2) atom to form distorted CaClO3 tetrahedra that share corners with two equivalent Ca(1)ClO3 tetrahedra and corners with four equivalent Fe(2)O4 tetrahedra. The Ca(1)-O(2) bond length is 2.23 Å. Both Ca(1)-O(3) bond lengths are 2.19 Å. The Ca(1)-Cl(2) bond length is 2.86 Å. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent O(4), one Cl(1), and two equivalent Cl(2) atoms. There is one shorter (2.21 Å) and one longer (2.23 Å) Ca(2)-O(4) bond length. The Ca(2)-Cl(1) bond length is 2.89 Å. There is one shorter (2.78 Å) and one longer (2.92 Å) Ca(2)-Cl(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent Cl(1) atoms. The Fe(1)-O(1) bond length is 1.77 Å. The Fe(1)-O(4) bond length is 1.85 Å. There is one shorter (2.43 Å) and one longer (2.52 Å) Fe(1)-Cl(1) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with four equivalent Ca(1)ClO3 tetrahedra. The Fe(2)-O(1) bond length is 1.91 Å. The Fe(2)-O(3) bond length is 1.91 Å. Both Fe(2)-O(2) bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(2) and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Fe(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ca(2) atoms.