The compound described by LiFe2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(3)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.176
_cell_length_b   6.177
_cell_length_c   6.239
_cell_angle_alpha   60.436
_cell_angle_beta   60.445
_cell_angle_gamma   60.082
_symmetry_Int_Tables_number   1
_cell_volume   169.508
_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
  F  F0  1  0.385  0.385  0.350  1.0
  F  F1  1  0.864  0.371  0.901  1.0
  F  F2  1  0.879  0.386  0.349  1.0
  F  F3  1  0.865  0.865  0.900  1.0
  F  F4  1  0.371  0.864  0.901  1.0
  F  F5  1  0.386  0.879  0.349  1.0
  Fe  Fe6  1  0.625  0.125  0.625  1.0
  Fe  Fe7  1  0.125  0.625  0.625  1.0
  Fe  Fe8  1  0.625  0.625  0.625  1.0
  Fe  Fe9  1  0.625  0.625  0.125  1.0
  Li  Li10  1  0.980  0.980  0.060  1.0
  Li  Li11  1  0.270  0.270  0.190  1.0
  O  O12  1  0.849  0.849  0.453  1.0
  O  O13  1  0.401  0.401  0.797  1.0
[/CIF]
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The compound described by LiFe2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(2)O2F4 octahedra, and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(3)F6 octahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(3)F6 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(2)O2F4 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(3), and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. is represented by the CIF file [CIF]
data_LiFe2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.176
_cell_length_b   6.177
_cell_length_c   6.239
_cell_angle_alpha   60.436
_cell_angle_beta   60.445
_cell_angle_gamma   60.082
_symmetry_Int_Tables_number   1
_cell_volume   169.508
_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
  F  F0  1  0.385  0.385  0.350  1.0
  F  F1  1  0.864  0.371  0.901  1.0
  F  F2  1  0.879  0.386  0.349  1.0
  F  F3  1  0.865  0.865  0.900  1.0
  F  F4  1  0.371  0.864  0.901  1.0
  F  F5  1  0.386  0.879  0.349  1.0
  Fe  Fe6  1  0.625  0.125  0.625  1.0
  Fe  Fe7  1  0.125  0.625  0.625  1.0
  Fe  Fe8  1  0.625  0.625  0.625  1.0
  Fe  Fe9  1  0.625  0.625  0.125  1.0
  Li  Li10  1  0.980  0.980  0.060  1.0
  Li  Li11  1  0.270  0.270  0.190  1.0
  O  O12  1  0.849  0.849  0.453  1.0
  O  O13  1  0.401  0.401  0.797  1.0
[/CIF]
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