MgFe2(OCl)2 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(2), one Cl(2), and four equivalent Cl(1) atoms to form distorted MgCl5O octahedra that share corners with four equivalent Mg(1)Cl5O octahedra, corners with four equivalent Fe(2)Cl2O4 octahedra, and edges with four equivalent Mg(1)Cl5O octahedra. The corner-sharing octahedral tilt angles range from 3-50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Mg(1)Cl5O octahedra, and edges with two equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 14-50°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted square co-planar geometry to four equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(2) atoms.
MgFe2(OCl)2 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(2), one Cl(2), and four equivalent Cl(1) atoms to form distorted MgCl5O octahedra that share corners with four equivalent Mg(1)Cl5O octahedra, corners with four equivalent Fe(2)Cl2O4 octahedra, and edges with four equivalent Mg(1)Cl5O octahedra. The corner-sharing octahedral tilt angles range from 3-50°. The Mg(1)-O(2) bond length is 1.94 Å. The Mg(1)-Cl(2) bond length is 2.37 Å. All Mg(1)-Cl(1) bond lengths are 2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(2) bond lengths are 2.08 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Mg(1)Cl5O octahedra, and edges with two equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 14-50°. Both Fe(2)-O(1) bond lengths are 2.04 Å. Both Fe(2)-O(2) bond lengths are 2.41 Å. Both Fe(2)-Cl(2) bond lengths are 2.60 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted square co-planar geometry to four equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Fe(2) atoms.