The material structure described by LiFe2F5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one F(5), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(4), and three equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FFe4 tetrahedra. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   6.344
_cell_length_c   8.944
_cell_angle_alpha   84.293
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   390.241
_cell_formula_units_Z   4
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  0.111  1.000  0.197  1.0
  Li  Li1  1  0.389  0.500  0.197  1.0
  Li  Li2  1  0.611  0.500  0.803  1.0
  Li  Li3  1  0.889  0.000  0.803  1.0
  Fe  Fe4  1  0.635  0.982  0.145  1.0
  Fe  Fe5  1  0.865  0.482  0.145  1.0
  Fe  Fe6  1  0.639  0.234  0.473  1.0
  Fe  Fe7  1  0.139  0.266  0.527  1.0
  Fe  Fe8  1  0.861  0.734  0.473  1.0
  Fe  Fe9  1  0.361  0.766  0.527  1.0
  Fe  Fe10  1  0.135  0.518  0.855  1.0
  Fe  Fe11  1  0.365  0.018  0.855  1.0
  F  F12  1  0.339  0.983  0.092  1.0
  F  F13  1  0.892  0.165  0.134  1.0
  F  F14  1  0.161  0.483  0.092  1.0
  F  F15  1  0.608  0.665  0.134  1.0
  F  F16  1  0.569  0.269  0.250  1.0
  F  F17  1  0.931  0.769  0.250  1.0
  F  F18  1  0.329  0.483  0.415  1.0
  F  F19  1  0.909  0.383  0.392  1.0
  F  F20  1  0.171  0.983  0.415  1.0
  F  F21  1  0.591  0.883  0.392  1.0
  F  F22  1  0.409  0.117  0.608  1.0
  F  F23  1  0.829  0.017  0.585  1.0
  F  F24  1  0.091  0.617  0.608  1.0
  F  F25  1  0.671  0.517  0.585  1.0
  F  F26  1  0.069  0.231  0.750  1.0
  F  F27  1  0.431  0.731  0.750  1.0
  F  F28  1  0.392  0.335  0.866  1.0
  F  F29  1  0.839  0.517  0.908  1.0
  F  F30  1  0.108  0.835  0.866  1.0
  F  F31  1  0.661  0.017  0.908  1.0
[/CIF]
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The material structure described by LiFe2F5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted trigonal pyramidal geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one F(5), two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(4), and three equivalent F(5) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. In the fifth F site, F(5) is bonded to one Fe(1) and three equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing FFe4 tetrahedra. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.912
_cell_length_b   6.344
_cell_length_c   8.944
_cell_angle_alpha   84.293
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   390.241
_cell_formula_units_Z   4
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  0.111  1.000  0.197  1.0
  Li  Li1  1  0.389  0.500  0.197  1.0
  Li  Li2  1  0.611  0.500  0.803  1.0
  Li  Li3  1  0.889  0.000  0.803  1.0
  Fe  Fe4  1  0.635  0.982  0.145  1.0
  Fe  Fe5  1  0.865  0.482  0.145  1.0
  Fe  Fe6  1  0.639  0.234  0.473  1.0
  Fe  Fe7  1  0.139  0.266  0.527  1.0
  Fe  Fe8  1  0.861  0.734  0.473  1.0
  Fe  Fe9  1  0.361  0.766  0.527  1.0
  Fe  Fe10  1  0.135  0.518  0.855  1.0
  Fe  Fe11  1  0.365  0.018  0.855  1.0
  F  F12  1  0.339  0.983  0.092  1.0
  F  F13  1  0.892  0.165  0.134  1.0
  F  F14  1  0.161  0.483  0.092  1.0
  F  F15  1  0.608  0.665  0.134  1.0
  F  F16  1  0.569  0.269  0.250  1.0
  F  F17  1  0.931  0.769  0.250  1.0
  F  F18  1  0.329  0.483  0.415  1.0
  F  F19  1  0.909  0.383  0.392  1.0
  F  F20  1  0.171  0.983  0.415  1.0
  F  F21  1  0.591  0.883  0.392  1.0
  F  F22  1  0.409  0.117  0.608  1.0
  F  F23  1  0.829  0.017  0.585  1.0
  F  F24  1  0.091  0.617  0.608  1.0
  F  F25  1  0.671  0.517  0.585  1.0
  F  F26  1  0.069  0.231  0.750  1.0
  F  F27  1  0.431  0.731  0.750  1.0
  F  F28  1  0.392  0.335  0.866  1.0
  F  F29  1  0.839  0.517  0.908  1.0
  F  F30  1  0.108  0.835  0.866  1.0
  F  F31  1  0.661  0.017  0.908  1.0
[/CIF]
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