The material described by Li2Fe2OF4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(4) atoms to form LiOF5 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the second Li site, Li(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 14-59°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms. O(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 tetrahedra that share corners with three equivalent F(1)Li3Fe2 square pyramids, corners with three equivalent F(2)Li4Fe square pyramids, corners with four equivalent F(4)Li3Fe2 square pyramids, corners with two equivalent O(1)LiFe3 tetrahedra, and  an edgeedge with one F(4)Li3Fe2 square pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form FLi3Fe2 square pyramids that share corners with two equivalent F(2)Li4Fe square pyramids, corners with three equivalent O(1)LiFe3 tetrahedra, edges with two equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent F(4)Li3Fe2 square pyramids, and edges with three equivalent F(2)Li4Fe square pyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form FLi4Fe square pyramids that share corners with two equivalent F(1)Li3Fe2 square pyramids, corners with four equivalent F(4)Li3Fe2 square pyramids, corners with three equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid, edges with two equivalent F(2)Li4Fe square pyramids, and edges with three equivalent F(1)Li3Fe2 square pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(2) atoms to form distorted FLi3Fe2 square pyramids that share corners with four equivalent F(2)Li4Fe square pyramids, corners with four equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one F(2)Li4Fe square pyramid, edges with two equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent F(4)Li3Fe2 square pyramids, and  an edgeedge with one O(1)LiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe2OF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   5.195
_cell_length_c   12.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   73.034
_symmetry_Int_Tables_number   1
_cell_volume   190.710
_cell_formula_units_Z   2
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  0.771  0.457  0.886  1.0
  Li  Li1  1  0.229  0.543  0.386  1.0
  Li  Li2  1  0.505  0.990  0.995  1.0
  Li  Li3  1  0.495  0.010  0.495  1.0
  Fe  Fe4  1  0.759  0.483  0.614  1.0
  Fe  Fe5  1  0.241  0.517  0.114  1.0
  Fe  Fe6  1  0.961  0.079  0.262  1.0
  Fe  Fe7  1  0.039  0.921  0.762  1.0
  O  O8  1  0.667  0.665  0.750  1.0
  O  O9  1  0.333  0.335  0.250  1.0
  F  F10  1  0.866  0.268  0.034  1.0
  F  F11  1  0.134  0.732  0.534  1.0
  F  F12  1  0.852  0.295  0.465  1.0
  F  F13  1  0.148  0.705  0.965  1.0
  F  F14  1  0.587  0.825  0.142  1.0
  F  F15  1  0.413  0.175  0.642  1.0
  F  F16  1  0.580  0.839  0.353  1.0
  F  F17  1  0.420  0.161  0.853  1.0
[/CIF]
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The material described by Li2Fe2OF4 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(4) atoms to form LiOF5 octahedra that share  a cornercorner with one Fe(1)OF5 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the second Li site, Li(2) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Fe(1)OF5 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)OF5 octahedra, and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form FeOF5 octahedra that share  a cornercorner with one Li(1)OF5 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Fe(1)OF5 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 14-59°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(3), and two equivalent F(4) atoms. O(1) is bonded to one Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiFe3 tetrahedra that share corners with three equivalent F(1)Li3Fe2 square pyramids, corners with three equivalent F(2)Li4Fe square pyramids, corners with four equivalent F(4)Li3Fe2 square pyramids, corners with two equivalent O(1)LiFe3 tetrahedra, and  an edgeedge with one F(4)Li3Fe2 square pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form FLi3Fe2 square pyramids that share corners with two equivalent F(2)Li4Fe square pyramids, corners with three equivalent O(1)LiFe3 tetrahedra, edges with two equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent F(4)Li3Fe2 square pyramids, and edges with three equivalent F(2)Li4Fe square pyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form FLi4Fe square pyramids that share corners with two equivalent F(1)Li3Fe2 square pyramids, corners with four equivalent F(4)Li3Fe2 square pyramids, corners with three equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one F(4)Li3Fe2 square pyramid, edges with two equivalent F(2)Li4Fe square pyramids, and edges with three equivalent F(1)Li3Fe2 square pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(2) atoms to form distorted FLi3Fe2 square pyramids that share corners with four equivalent F(2)Li4Fe square pyramids, corners with four equivalent O(1)LiFe3 tetrahedra,  an edgeedge with one F(2)Li4Fe square pyramid, edges with two equivalent F(1)Li3Fe2 square pyramids, edges with two equivalent F(4)Li3Fe2 square pyramids, and  an edgeedge with one O(1)LiFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe2OF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   5.195
_cell_length_c   12.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   73.034
_symmetry_Int_Tables_number   1
_cell_volume   190.710
_cell_formula_units_Z   2
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  0.771  0.457  0.886  1.0
  Li  Li1  1  0.229  0.543  0.386  1.0
  Li  Li2  1  0.505  0.990  0.995  1.0
  Li  Li3  1  0.495  0.010  0.495  1.0
  Fe  Fe4  1  0.759  0.483  0.614  1.0
  Fe  Fe5  1  0.241  0.517  0.114  1.0
  Fe  Fe6  1  0.961  0.079  0.262  1.0
  Fe  Fe7  1  0.039  0.921  0.762  1.0
  O  O8  1  0.667  0.665  0.750  1.0
  O  O9  1  0.333  0.335  0.250  1.0
  F  F10  1  0.866  0.268  0.034  1.0
  F  F11  1  0.134  0.732  0.534  1.0
  F  F12  1  0.852  0.295  0.465  1.0
  F  F13  1  0.148  0.705  0.965  1.0
  F  F14  1  0.587  0.825  0.142  1.0
  F  F15  1  0.413  0.175  0.642  1.0
  F  F16  1  0.580  0.839  0.353  1.0
  F  F17  1  0.420  0.161  0.853  1.0
[/CIF]
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