The compound described by LiFeF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 square pyramids that share corners with five equivalent Fe(1)F5 square pyramids. Fe(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeF5 square pyramids that share corners with five equivalent Li(1)F5 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   7.985
_cell_length_c   9.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.513
_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  0.750  0.699  0.019  1.0
  Li  Li1  1  0.250  0.199  0.481  1.0
  Li  Li2  1  0.750  0.801  0.519  1.0
  Li  Li3  1  0.250  0.301  0.981  1.0
  Fe  Fe4  1  0.750  0.097  0.224  1.0
  Fe  Fe5  1  0.250  0.597  0.276  1.0
  Fe  Fe6  1  0.750  0.403  0.724  1.0
  Fe  Fe7  1  0.250  0.903  0.776  1.0
  F  F8  1  0.982  0.183  0.106  1.0
  F  F9  1  0.518  0.183  0.106  1.0
  F  F10  1  0.020  0.571  0.135  1.0
  F  F11  1  0.480  0.571  0.135  1.0
  F  F12  1  0.750  0.877  0.162  1.0
  F  F13  1  0.250  0.377  0.338  1.0
  F  F14  1  0.520  0.071  0.365  1.0
  F  F15  1  0.980  0.071  0.365  1.0
  F  F16  1  0.018  0.683  0.394  1.0
  F  F17  1  0.482  0.683  0.394  1.0
  F  F18  1  0.518  0.317  0.606  1.0
  F  F19  1  0.982  0.317  0.606  1.0
  F  F20  1  0.020  0.929  0.635  1.0
  F  F21  1  0.480  0.929  0.635  1.0
  F  F22  1  0.750  0.623  0.662  1.0
  F  F23  1  0.250  0.123  0.838  1.0
  F  F24  1  0.520  0.429  0.865  1.0
  F  F25  1  0.980  0.429  0.865  1.0
  F  F26  1  0.018  0.817  0.894  1.0
  F  F27  1  0.482  0.817  0.894  1.0
[/CIF]
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The compound described by LiFeF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 square pyramids that share corners with five equivalent Fe(1)F5 square pyramids. Fe(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form FeF5 square pyramids that share corners with five equivalent Li(1)F5 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   7.985
_cell_length_c   9.177
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.513
_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  0.750  0.699  0.019  1.0
  Li  Li1  1  0.250  0.199  0.481  1.0
  Li  Li2  1  0.750  0.801  0.519  1.0
  Li  Li3  1  0.250  0.301  0.981  1.0
  Fe  Fe4  1  0.750  0.097  0.224  1.0
  Fe  Fe5  1  0.250  0.597  0.276  1.0
  Fe  Fe6  1  0.750  0.403  0.724  1.0
  Fe  Fe7  1  0.250  0.903  0.776  1.0
  F  F8  1  0.982  0.183  0.106  1.0
  F  F9  1  0.518  0.183  0.106  1.0
  F  F10  1  0.020  0.571  0.135  1.0
  F  F11  1  0.480  0.571  0.135  1.0
  F  F12  1  0.750  0.877  0.162  1.0
  F  F13  1  0.250  0.377  0.338  1.0
  F  F14  1  0.520  0.071  0.365  1.0
  F  F15  1  0.980  0.071  0.365  1.0
  F  F16  1  0.018  0.683  0.394  1.0
  F  F17  1  0.482  0.683  0.394  1.0
  F  F18  1  0.518  0.317  0.606  1.0
  F  F19  1  0.982  0.317  0.606  1.0
  F  F20  1  0.020  0.929  0.635  1.0
  F  F21  1  0.480  0.929  0.635  1.0
  F  F22  1  0.750  0.623  0.662  1.0
  F  F23  1  0.250  0.123  0.838  1.0
  F  F24  1  0.520  0.429  0.865  1.0
  F  F25  1  0.980  0.429  0.865  1.0
  F  F26  1  0.018  0.817  0.894  1.0
  F  F27  1  0.482  0.817  0.894  1.0
[/CIF]
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