The material structure described by Li2FeOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are three 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), 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), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.964
_cell_length_c   8.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   305.430
_cell_formula_units_Z   4
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  0.235  0.254  0.373  1.0
  Li  Li1  1  0.254  0.765  0.123  1.0
  Li  Li2  1  0.746  0.235  0.623  1.0
  Li  Li3  1  0.765  0.746  0.873  1.0
  Li  Li4  1  0.259  0.499  0.745  1.0
  Li  Li5  1  0.501  0.259  0.995  1.0
  Li  Li6  1  0.499  0.741  0.495  1.0
  Li  Li7  1  0.741  0.501  0.245  1.0
  Fe  Fe8  1  0.250  0.982  0.769  1.0
  Fe  Fe9  1  0.750  0.018  0.269  1.0
  Fe  Fe10  1  0.018  0.250  0.019  1.0
  Fe  Fe11  1  0.982  0.750  0.519  1.0
  O  O12  1  0.028  0.760  0.735  1.0
  O  O13  1  0.240  0.028  0.985  1.0
  O  O14  1  0.760  0.972  0.485  1.0
  O  O15  1  0.972  0.240  0.235  1.0
  F  F16  1  0.014  0.249  0.761  1.0
  F  F17  1  0.249  0.986  0.511  1.0
  F  F18  1  0.751  0.014  0.011  1.0
  F  F19  1  0.986  0.751  0.261  1.0
  F  F20  1  0.247  0.492  0.995  1.0
  F  F21  1  0.492  0.753  0.745  1.0
  F  F22  1  0.508  0.247  0.245  1.0
  F  F23  1  0.753  0.508  0.495  1.0
  F  F24  1  0.238  0.526  0.497  1.0
  F  F25  1  0.474  0.238  0.747  1.0
  F  F26  1  0.526  0.762  0.247  1.0
  F  F27  1  0.762  0.474  0.997  1.0
[/CIF]
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The material structure described by Li2FeOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent Li(2)OF5 octahedra and corners with six equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the second Li site, Li(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Li(2)OF5 octahedra, and edges with four equivalent Fe(1)O2F4 octahedra. Fe(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form FeO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Fe(1)O2F4 octahedra, and edges with four equivalent Li(2)OF5 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. There are three 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), 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), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.964
_cell_length_c   8.586
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   305.430
_cell_formula_units_Z   4
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  0.235  0.254  0.373  1.0
  Li  Li1  1  0.254  0.765  0.123  1.0
  Li  Li2  1  0.746  0.235  0.623  1.0
  Li  Li3  1  0.765  0.746  0.873  1.0
  Li  Li4  1  0.259  0.499  0.745  1.0
  Li  Li5  1  0.501  0.259  0.995  1.0
  Li  Li6  1  0.499  0.741  0.495  1.0
  Li  Li7  1  0.741  0.501  0.245  1.0
  Fe  Fe8  1  0.250  0.982  0.769  1.0
  Fe  Fe9  1  0.750  0.018  0.269  1.0
  Fe  Fe10  1  0.018  0.250  0.019  1.0
  Fe  Fe11  1  0.982  0.750  0.519  1.0
  O  O12  1  0.028  0.760  0.735  1.0
  O  O13  1  0.240  0.028  0.985  1.0
  O  O14  1  0.760  0.972  0.485  1.0
  O  O15  1  0.972  0.240  0.235  1.0
  F  F16  1  0.014  0.249  0.761  1.0
  F  F17  1  0.249  0.986  0.511  1.0
  F  F18  1  0.751  0.014  0.011  1.0
  F  F19  1  0.986  0.751  0.261  1.0
  F  F20  1  0.247  0.492  0.995  1.0
  F  F21  1  0.492  0.753  0.745  1.0
  F  F22  1  0.508  0.247  0.245  1.0
  F  F23  1  0.753  0.508  0.495  1.0
  F  F24  1  0.238  0.526  0.497  1.0
  F  F25  1  0.474  0.238  0.747  1.0
  F  F26  1  0.526  0.762  0.247  1.0
  F  F27  1  0.762  0.474  0.997  1.0
[/CIF]
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