CaFeO2Cl crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), three equivalent O(3), and one Cl(2) atom to form distorted corner-sharing CaClO4 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent O(4), one Cl(1), and three equivalent Cl(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and three equivalent Cl(1) atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. 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 4-coordinate geometry to one Ca(1) and three equivalent Fe(2) atoms. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Fe(2) atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Ca(2) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent O(4)Ca3Fe tetrahedra and edges with three equivalent Cl(1)CaFe3 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ca(2) and three equivalent Fe(1) atoms to form distorted ClCaFe3 trigonal pyramids that share corners with six equivalent Cl(1)CaFe3 trigonal pyramids and edges with three equivalent O(4)Ca3Fe tetrahedra. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ca(2) atoms.
CaFeO2Cl crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), three equivalent O(3), and one Cl(2) atom to form distorted corner-sharing CaClO4 trigonal bipyramids. The Ca(1)-O(2) bond length is 2.24 Å. There is one shorter (2.34 Å) and two longer (2.42 Å) Ca(1)-O(3) bond lengths. The Ca(1)-Cl(2) bond length is 2.82 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent O(4), one Cl(1), and three equivalent Cl(2) atoms. There is one shorter (2.25 Å) and two longer (2.61 Å) Ca(2)-O(4) bond lengths. The Ca(2)-Cl(1) bond length is 2.83 Å. There is one shorter (2.71 Å) and two longer (3.06 Å) Ca(2)-Cl(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), and three equivalent Cl(1) atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. The Fe(1)-O(1) bond length is 1.80 Å. The Fe(1)-O(4) bond length is 1.90 Å. All Fe(1)-Cl(1) bond lengths are 2.38 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(2) atoms. The Fe(2)-O(1) bond length is 1.89 Å. The Fe(2)-O(3) bond length is 1.93 Å. There is one shorter (1.91 Å) and two longer (2.53 Å) Fe(2)-O(2) bond lengths. 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 4-coordinate geometry to one Ca(1) and three equivalent Fe(2) atoms. In the third O site, O(3) is bonded to three equivalent Ca(1) and one Fe(2) atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O site, O(4) is bonded to three equivalent Ca(2) and one Fe(1) atom to form OCa3Fe tetrahedra that share corners with six equivalent O(4)Ca3Fe tetrahedra and edges with three equivalent Cl(1)CaFe3 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ca(2) and three equivalent Fe(1) atoms to form distorted ClCaFe3 trigonal pyramids that share corners with six equivalent Cl(1)CaFe3 trigonal pyramids and edges with three equivalent O(4)Ca3Fe tetrahedra. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ca(2) atoms.