The structure described by LiFe2(OCl)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to two equivalent Cl(1) and two equivalent Cl(2) atoms to form LiCl4 tetrahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Fe(1)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 tetrahedra, and  an edgeedge with one Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 5-65°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and edges with four equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. 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 two equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with four equivalent Fe(1)Cl2O4 octahedra, and  an edgeedge with one Li(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 see-saw-like geometry to 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 to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing ClLi2Fe2 tetrahedra. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   3.994
_cell_length_c   8.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.021
_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
  Li  Li0  1  0.000  0.500  0.459  1.0
  Fe  Fe1  1  0.500  0.000  0.066  1.0
  Fe  Fe2  1  0.000  0.500  0.886  1.0
  Cl  Cl3  1  0.000  0.000  0.306  1.0
  Cl  Cl4  1  0.500  0.500  0.653  1.0
  O  O5  1  0.000  0.000  0.943  1.0
  O  O6  1  0.500  0.500  0.049  1.0
[/CIF]
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The structure described by LiFe2(OCl)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded to two equivalent Cl(1) and two equivalent Cl(2) atoms to form LiCl4 tetrahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Fe(1)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 tetrahedra, and  an edgeedge with one Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 5-65°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and edges with four equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. 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 two equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with four equivalent Fe(1)Cl2O4 octahedra, and  an edgeedge with one Li(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 see-saw-like geometry to 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 to two equivalent Li(1) and two equivalent Fe(1) atoms to form distorted corner-sharing ClLi2Fe2 tetrahedra. In the second Cl site, Cl(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   3.994
_cell_length_c   8.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.021
_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
  Li  Li0  1  0.000  0.500  0.459  1.0
  Fe  Fe1  1  0.500  0.000  0.066  1.0
  Fe  Fe2  1  0.000  0.500  0.886  1.0
  Cl  Cl3  1  0.000  0.000  0.306  1.0
  Cl  Cl4  1  0.500  0.500  0.653  1.0
  O  O5  1  0.000  0.000  0.943  1.0
  O  O6  1  0.500  0.500  0.049  1.0
[/CIF]
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