The crystal structure described by LiFe2(OCl)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Cl(1) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Fe(4)Cl2O4 octahedra,  an edgeedge with one Fe(2)Cl2O4 octahedra, and edges with two equivalent Li(1)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-80°. In the second Li site, Li(2) is bonded to two equivalent Cl(2) and two equivalent Cl(3) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(6)Cl2O4 octahedra,  an edgeedge with one Fe(5)Cl2O4 octahedra, and edges with two equivalent Li(3)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 5-80°. In the third Li site, Li(3) is bonded to two equivalent Cl(2) and two equivalent Cl(3) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(5)Cl2O4 octahedra,  an edgeedge with one Fe(6)Cl2O4 octahedra, and edges with two equivalent Li(2)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-76°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, and edges with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(4)Cl2O4 octahedra, corners with two equivalent Li(1)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, edges with two equivalent Fe(5)Cl2O4 octahedra, and  an edgeedge with one Li(1)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent Cl(3) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(6)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(3)Cl2O4 octahedra, and edges with four equivalent Fe(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, and edges with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 17°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, and  an edgeedge with one Li(2)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. In the sixth Fe site, Fe(6) is bonded to four equivalent O(2) and two equivalent Cl(3) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, edges with two equivalent Fe(6)Cl2O4 octahedra, edges with four equivalent Fe(3)Cl2O4 octahedra, and  an edgeedge with one Li(3)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the second O site, O(1) is bonded in a see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(2) is bonded in a see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(6) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(2), and one Fe(4) atom. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(5) atom. In the third Cl site, Cl(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(3), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   24.218
_cell_length_b   5.291
_cell_length_c   5.307
_cell_angle_alpha   82.221
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   673.799
_cell_formula_units_Z   6
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  0.022  0.000  0.750  1.0
  Li  Li1  1  0.978  0.000  0.250  1.0
  Li  Li2  1  0.645  0.500  0.750  1.0
  Li  Li3  1  0.314  0.500  0.750  1.0
  Li  Li4  1  0.686  0.500  0.250  1.0
  Li  Li5  1  0.355  0.500  0.250  1.0
  Fe  Fe6  1  0.193  0.000  0.750  1.0
  Fe  Fe7  1  0.862  0.000  0.750  1.0
  Fe  Fe8  1  0.535  0.000  0.750  1.0
  Fe  Fe9  1  0.132  0.500  0.750  1.0
  Fe  Fe10  1  0.798  0.500  0.750  1.0
  Fe  Fe11  1  0.138  0.000  0.250  1.0
  Fe  Fe12  1  0.807  0.000  0.250  1.0
  Fe  Fe13  1  0.465  0.000  0.250  1.0
  Fe  Fe14  1  0.472  0.500  0.750  1.0
  Fe  Fe15  1  0.868  0.500  0.250  1.0
  Fe  Fe16  1  0.528  0.500  0.250  1.0
  Fe  Fe17  1  0.202  0.500  0.250  1.0
  Cl  Cl18  1  0.055  0.252  0.032  1.0
  Cl  Cl19  1  0.721  0.238  0.989  1.0
  Cl  Cl20  1  0.389  0.247  0.969  1.0
  Cl  Cl21  1  0.279  0.762  0.011  1.0
  Cl  Cl22  1  0.279  0.238  0.489  1.0
  Cl  Cl23  1  0.945  0.748  0.968  1.0
  Cl  Cl24  1  0.945  0.252  0.532  1.0
  Cl  Cl25  1  0.611  0.247  0.469  1.0
  Cl  Cl26  1  0.611  0.753  0.031  1.0
  Cl  Cl27  1  0.721  0.762  0.511  1.0
  Cl  Cl28  1  0.055  0.748  0.468  1.0
  Cl  Cl29  1  0.389  0.753  0.531  1.0
  O  O30  1  0.853  0.234  0.011  1.0
  O  O31  1  0.520  0.268  0.985  1.0
  O  O32  1  0.185  0.234  0.010  1.0
  O  O33  1  0.480  0.732  0.015  1.0
  O  O34  1  0.815  0.234  0.510  1.0
  O  O35  1  0.147  0.766  0.989  1.0
  O  O36  1  0.815  0.766  0.990  1.0
  O  O37  1  0.147  0.234  0.511  1.0
  O  O38  1  0.480  0.268  0.485  1.0
  O  O39  1  0.853  0.766  0.489  1.0
  O  O40  1  0.520  0.732  0.515  1.0
  O  O41  1  0.185  0.766  0.490  1.0
[/CIF]
.
The crystal structure described by LiFe2(OCl)2 is Hausmannite-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Cl(1) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Fe(4)Cl2O4 octahedra,  an edgeedge with one Fe(2)Cl2O4 octahedra, and edges with two equivalent Li(1)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-80°. In the second Li site, Li(2) is bonded to two equivalent Cl(2) and two equivalent Cl(3) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(6)Cl2O4 octahedra,  an edgeedge with one Fe(5)Cl2O4 octahedra, and edges with two equivalent Li(3)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 5-80°. In the third Li site, Li(3) is bonded to two equivalent Cl(2) and two equivalent Cl(3) atoms to form distorted LiCl4 trigonal pyramids that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(5)Cl2O4 octahedra,  an edgeedge with one Fe(6)Cl2O4 octahedra, and edges with two equivalent Li(2)Cl4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 7-76°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, and edges with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(4)Cl2O4 octahedra, corners with two equivalent Li(1)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, edges with two equivalent Fe(5)Cl2O4 octahedra, and  an edgeedge with one Li(1)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. In the third Fe site, Fe(3) is bonded to four equivalent O(2) and two equivalent Cl(3) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(6)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(3)Cl2O4 octahedra, and edges with four equivalent Fe(6)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with four equivalent Li(1)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, and edges with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 17°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Li(3)Cl4 trigonal pyramids, edges with two equivalent Fe(1)Cl2O4 octahedra, edges with two equivalent Fe(2)Cl2O4 octahedra, edges with two equivalent Fe(4)Cl2O4 octahedra, and  an edgeedge with one Li(2)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. In the sixth Fe site, Fe(6) is bonded to four equivalent O(2) and two equivalent Cl(3) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(3)Cl2O4 octahedra, corners with two equivalent Li(2)Cl4 trigonal pyramids, edges with two equivalent Fe(6)Cl2O4 octahedra, edges with four equivalent Fe(3)Cl2O4 octahedra, and  an edgeedge with one Li(3)Cl4 trigonal pyramid. The corner-sharing octahedral tilt angles are 18°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the second O site, O(1) is bonded in a see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom. In the third O site, O(2) is bonded in a see-saw-like geometry to two equivalent Fe(3) and two equivalent Fe(6) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(2), and one Fe(4) atom. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(5) atom. In the third Cl site, Cl(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(3), and one Fe(6) atom. is represented by the CIF file [CIF]
data_LiFe2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   24.218
_cell_length_b   5.291
_cell_length_c   5.307
_cell_angle_alpha   82.221
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   673.799
_cell_formula_units_Z   6
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  0.022  0.000  0.750  1.0
  Li  Li1  1  0.978  0.000  0.250  1.0
  Li  Li2  1  0.645  0.500  0.750  1.0
  Li  Li3  1  0.314  0.500  0.750  1.0
  Li  Li4  1  0.686  0.500  0.250  1.0
  Li  Li5  1  0.355  0.500  0.250  1.0
  Fe  Fe6  1  0.193  0.000  0.750  1.0
  Fe  Fe7  1  0.862  0.000  0.750  1.0
  Fe  Fe8  1  0.535  0.000  0.750  1.0
  Fe  Fe9  1  0.132  0.500  0.750  1.0
  Fe  Fe10  1  0.798  0.500  0.750  1.0
  Fe  Fe11  1  0.138  0.000  0.250  1.0
  Fe  Fe12  1  0.807  0.000  0.250  1.0
  Fe  Fe13  1  0.465  0.000  0.250  1.0
  Fe  Fe14  1  0.472  0.500  0.750  1.0
  Fe  Fe15  1  0.868  0.500  0.250  1.0
  Fe  Fe16  1  0.528  0.500  0.250  1.0
  Fe  Fe17  1  0.202  0.500  0.250  1.0
  Cl  Cl18  1  0.055  0.252  0.032  1.0
  Cl  Cl19  1  0.721  0.238  0.989  1.0
  Cl  Cl20  1  0.389  0.247  0.969  1.0
  Cl  Cl21  1  0.279  0.762  0.011  1.0
  Cl  Cl22  1  0.279  0.238  0.489  1.0
  Cl  Cl23  1  0.945  0.748  0.968  1.0
  Cl  Cl24  1  0.945  0.252  0.532  1.0
  Cl  Cl25  1  0.611  0.247  0.469  1.0
  Cl  Cl26  1  0.611  0.753  0.031  1.0
  Cl  Cl27  1  0.721  0.762  0.511  1.0
  Cl  Cl28  1  0.055  0.748  0.468  1.0
  Cl  Cl29  1  0.389  0.753  0.531  1.0
  O  O30  1  0.853  0.234  0.011  1.0
  O  O31  1  0.520  0.268  0.985  1.0
  O  O32  1  0.185  0.234  0.010  1.0
  O  O33  1  0.480  0.732  0.015  1.0
  O  O34  1  0.815  0.234  0.510  1.0
  O  O35  1  0.147  0.766  0.989  1.0
  O  O36  1  0.815  0.766  0.990  1.0
  O  O37  1  0.147  0.234  0.511  1.0
  O  O38  1  0.480  0.268  0.485  1.0
  O  O39  1  0.853  0.766  0.489  1.0
  O  O40  1  0.520  0.732  0.515  1.0
  O  O41  1  0.185  0.766  0.490  1.0
[/CIF]
.