The material structure described by LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to 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 water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   5.583
_cell_length_c   10.107
_cell_angle_alpha   81.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.080
_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  0.057  0.500  0.750  1.0
  Li  Li1  1  0.943  0.500  0.250  1.0
  Fe  Fe2  1  0.750  0.924  0.930  1.0
  Fe  Fe3  1  0.250  0.924  0.430  1.0
  Fe  Fe4  1  0.750  0.076  0.570  1.0
  Fe  Fe5  1  0.250  0.076  0.070  1.0
  F  F6  1  0.597  0.000  0.750  1.0
  F  F7  1  0.403  0.000  0.250  1.0
  F  F8  1  0.061  0.861  0.608  1.0
  F  F9  1  0.939  0.861  0.108  1.0
  F  F10  1  0.568  0.785  0.513  1.0
  F  F11  1  0.432  0.785  0.013  1.0
  F  F12  1  0.900  0.653  0.877  1.0
  F  F13  1  0.100  0.653  0.377  1.0
  F  F14  1  0.900  0.347  0.623  1.0
  F  F15  1  0.100  0.347  0.123  1.0
  F  F16  1  0.568  0.215  0.987  1.0
  F  F17  1  0.432  0.215  0.487  1.0
  F  F18  1  0.061  0.139  0.892  1.0
  F  F19  1  0.939  0.139  0.392  1.0
[/CIF]
.
The material structure described by LiFe2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Fe(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to 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 water-like geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   5.583
_cell_length_c   10.107
_cell_angle_alpha   81.177
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.080
_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  0.057  0.500  0.750  1.0
  Li  Li1  1  0.943  0.500  0.250  1.0
  Fe  Fe2  1  0.750  0.924  0.930  1.0
  Fe  Fe3  1  0.250  0.924  0.430  1.0
  Fe  Fe4  1  0.750  0.076  0.570  1.0
  Fe  Fe5  1  0.250  0.076  0.070  1.0
  F  F6  1  0.597  0.000  0.750  1.0
  F  F7  1  0.403  0.000  0.250  1.0
  F  F8  1  0.061  0.861  0.608  1.0
  F  F9  1  0.939  0.861  0.108  1.0
  F  F10  1  0.568  0.785  0.513  1.0
  F  F11  1  0.432  0.785  0.013  1.0
  F  F12  1  0.900  0.653  0.877  1.0
  F  F13  1  0.100  0.653  0.377  1.0
  F  F14  1  0.900  0.347  0.623  1.0
  F  F15  1  0.100  0.347  0.123  1.0
  F  F16  1  0.568  0.215  0.987  1.0
  F  F17  1  0.432  0.215  0.487  1.0
  F  F18  1  0.061  0.139  0.892  1.0
  F  F19  1  0.939  0.139  0.392  1.0
[/CIF]
.