The crystal structure described by Li2FeO2F crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-86°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O4F square pyramids, edges with two equivalent Fe(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. F(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.114
_cell_length_c   5.232
_cell_angle_alpha   77.956
_cell_angle_beta   102.043
_cell_angle_gamma   62.801
_symmetry_Int_Tables_number   1
_cell_volume   111.510
_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  0.258  0.244  0.744  1.0
  Li  Li1  1  0.756  0.742  0.244  1.0
  Li  Li2  1  0.559  0.607  0.777  1.0
  Li  Li3  1  0.393  0.441  0.277  1.0
  Fe  Fe4  1  0.137  0.067  0.246  1.0
  Fe  Fe5  1  0.933  0.863  0.746  1.0
  O  O6  1  0.149  0.705  0.500  1.0
  O  O7  1  0.295  0.851  1.000  1.0
  O  O8  1  0.996  0.492  0.004  1.0
  O  O9  1  0.508  0.004  0.504  1.0
  F  F10  1  0.676  0.159  0.978  1.0
  F  F11  1  0.841  0.324  0.478  1.0
[/CIF]
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The crystal structure described by Li2FeO2F crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Fe(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent Fe(1)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O4F square pyramids, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 8-86°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent Li(2)O4F square pyramids, edges with two equivalent Fe(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with four equivalent Li(2)O4F square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. F(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.114
_cell_length_c   5.232
_cell_angle_alpha   77.956
_cell_angle_beta   102.043
_cell_angle_gamma   62.801
_symmetry_Int_Tables_number   1
_cell_volume   111.510
_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  0.258  0.244  0.744  1.0
  Li  Li1  1  0.756  0.742  0.244  1.0
  Li  Li2  1  0.559  0.607  0.777  1.0
  Li  Li3  1  0.393  0.441  0.277  1.0
  Fe  Fe4  1  0.137  0.067  0.246  1.0
  Fe  Fe5  1  0.933  0.863  0.746  1.0
  O  O6  1  0.149  0.705  0.500  1.0
  O  O7  1  0.295  0.851  1.000  1.0
  O  O8  1  0.996  0.492  0.004  1.0
  O  O9  1  0.508  0.004  0.504  1.0
  F  F10  1  0.676  0.159  0.978  1.0
  F  F11  1  0.841  0.324  0.478  1.0
[/CIF]
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