The compound described by 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. is represented by the CIF file [CIF]
data_MgFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.708
_cell_length_b   4.046
_cell_length_c   7.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.253
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.500  0.500  0.358  1.0
  Fe  Fe1  1  0.500  0.000  0.045  1.0
  Fe  Fe2  1  0.000  0.500  0.904  1.0
  Cl  Cl3  1  0.000  0.000  0.368  1.0
  Cl  Cl4  1  0.500  0.500  0.667  1.0
  O  O5  1  0.000  0.000  0.936  1.0
  O  O6  1  0.500  0.500  0.105  1.0
[/CIF]
.
The compound described by 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. is represented by the CIF file [CIF]
data_MgFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.708
_cell_length_b   4.046
_cell_length_c   7.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.253
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.500  0.500  0.358  1.0
  Fe  Fe1  1  0.500  0.000  0.045  1.0
  Fe  Fe2  1  0.000  0.500  0.904  1.0
  Cl  Cl3  1  0.000  0.000  0.368  1.0
  Cl  Cl4  1  0.500  0.500  0.667  1.0
  O  O5  1  0.000  0.000  0.936  1.0
  O  O6  1  0.500  0.500  0.105  1.0
[/CIF]
.