The crystal structure described by LiFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one F(2), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a square co-planar geometry to one F(1), one F(4), one F(6), and one F(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form edge-sharing FeF6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.213
_cell_length_b   6.213
_cell_length_c   4.946
_cell_angle_alpha   71.015
_cell_angle_beta   71.015
_cell_angle_gamma   58.706
_symmetry_Int_Tables_number   1
_cell_volume   151.352
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.659  0.341  0.250  1.0
  Fe  Fe3  1  0.341  0.659  0.750  1.0
  F  F4  1  0.289  0.501  0.167  1.0
  F  F5  1  0.711  0.035  0.187  1.0
  F  F6  1  0.501  0.289  0.667  1.0
  F  F7  1  0.035  0.711  0.687  1.0
  F  F8  1  0.268  0.982  0.809  1.0
  F  F9  1  0.695  0.516  0.834  1.0
  F  F10  1  0.965  0.289  0.313  1.0
  F  F11  1  0.499  0.711  0.333  1.0
[/CIF]
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The crystal structure described by LiFeF4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to one F(2), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a square co-planar geometry to one F(1), one F(4), one F(6), and one F(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(6), one F(7), and one F(8) atom to form distorted edge-sharing FeF6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form edge-sharing FeF6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.213
_cell_length_b   6.213
_cell_length_c   4.946
_cell_angle_alpha   71.015
_cell_angle_beta   71.015
_cell_angle_gamma   58.706
_symmetry_Int_Tables_number   1
_cell_volume   151.352
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.659  0.341  0.250  1.0
  Fe  Fe3  1  0.341  0.659  0.750  1.0
  F  F4  1  0.289  0.501  0.167  1.0
  F  F5  1  0.711  0.035  0.187  1.0
  F  F6  1  0.501  0.289  0.667  1.0
  F  F7  1  0.035  0.711  0.687  1.0
  F  F8  1  0.268  0.982  0.809  1.0
  F  F9  1  0.695  0.516  0.834  1.0
  F  F10  1  0.965  0.289  0.313  1.0
  F  F11  1  0.499  0.711  0.333  1.0
[/CIF]
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