The crystal structure described by LiFeF3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(2)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with six equivalent Fe(2)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. 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(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(2)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with six equivalent Li(2)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.076
_cell_length_c   4.832
_cell_angle_alpha   89.908
_cell_angle_beta   89.961
_cell_angle_gamma   120.752
_symmetry_Int_Tables_number   1
_cell_volume   108.894
_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  0.999  0.002  0.431  1.0
  Li  Li1  1  0.999  0.998  0.931  1.0
  Fe  Fe2  1  0.334  0.668  0.932  1.0
  Fe  Fe3  1  0.666  0.332  0.433  1.0
  F  F4  1  0.316  0.001  0.682  1.0
  F  F5  1  0.006  0.321  0.681  1.0
  F  F6  1  0.316  0.318  0.181  1.0
  F  F7  1  0.685  0.681  0.682  1.0
  F  F8  1  0.995  0.680  0.183  1.0
  F  F9  1  0.683  0.999  0.181  1.0
[/CIF]
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The crystal structure described by LiFeF3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra, edges with three equivalent Fe(2)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share corners with six equivalent Fe(2)F6 octahedra, edges with three equivalent Fe(1)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. 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(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, corners with six equivalent Fe(2)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form FeF6 octahedra that share corners with six equivalent Li(2)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.076
_cell_length_c   4.832
_cell_angle_alpha   89.908
_cell_angle_beta   89.961
_cell_angle_gamma   120.752
_symmetry_Int_Tables_number   1
_cell_volume   108.894
_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  0.999  0.002  0.431  1.0
  Li  Li1  1  0.999  0.998  0.931  1.0
  Fe  Fe2  1  0.334  0.668  0.932  1.0
  Fe  Fe3  1  0.666  0.332  0.433  1.0
  F  F4  1  0.316  0.001  0.682  1.0
  F  F5  1  0.006  0.321  0.681  1.0
  F  F6  1  0.316  0.318  0.181  1.0
  F  F7  1  0.685  0.681  0.682  1.0
  F  F8  1  0.995  0.680  0.183  1.0
  F  F9  1  0.683  0.999  0.181  1.0
[/CIF]
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