The material described by Li2FeO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to three equivalent O(2) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(3) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Fe3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   2.967
_cell_length_c   14.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   110.506
_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  0.667  0.667  0.667  1.0
  Li  Li1  1  0.667  0.667  0.167  1.0
  Li  Li2  1  0.000  0.000  0.006  1.0
  Li  Li3  1  0.333  0.333  0.328  1.0
  Fe  Fe4  1  0.333  0.333  0.835  1.0
  Fe  Fe5  1  0.000  1.000  0.498  1.0
  O  O6  1  0.000  0.000  0.758  1.0
  O  O7  1  0.333  0.333  0.576  1.0
  O  O8  1  0.667  0.667  0.420  1.0
  O  O9  1  0.667  0.667  0.913  1.0
  F  F10  1  0.000  0.000  0.248  1.0
  F  F11  1  0.333  0.333  0.086  1.0
[/CIF]
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The material described by Li2FeO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with six equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedra are not tilted. In the third Li site, Li(3) is bonded to three equivalent O(2) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Li(3)O3F3 octahedra, corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(3) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(1)Li3Fe3 octahedra, edges with three equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. F(1) is bonded to three equivalent Li(2) and three equivalent Li(3) atoms to form FLi6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent F(1)Li6 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, and edges with nine equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF file [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   2.967
_cell_length_c   14.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   110.506
_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  0.667  0.667  0.667  1.0
  Li  Li1  1  0.667  0.667  0.167  1.0
  Li  Li2  1  0.000  0.000  0.006  1.0
  Li  Li3  1  0.333  0.333  0.328  1.0
  Fe  Fe4  1  0.333  0.333  0.835  1.0
  Fe  Fe5  1  0.000  1.000  0.498  1.0
  O  O6  1  0.000  0.000  0.758  1.0
  O  O7  1  0.333  0.333  0.576  1.0
  O  O8  1  0.667  0.667  0.420  1.0
  O  O9  1  0.667  0.667  0.913  1.0
  F  F10  1  0.000  0.000  0.248  1.0
  F  F11  1  0.333  0.333  0.086  1.0
[/CIF]
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