The crystal structure described by Li5FeO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F tetrahedra. Fe(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-38°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-41°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-41°. is represented by the CIF card [CIF]
data_Li5FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   6.800
_cell_length_c   6.800
_cell_angle_alpha   90.186
_cell_angle_beta   101.344
_cell_angle_gamma   101.344
_symmetry_Int_Tables_number   1
_cell_volume   210.624
_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  0.875  0.269  0.981  1.0
  F  F1  1  0.875  0.981  0.269  1.0
  Fe  Fe2  1  0.509  0.498  0.498  1.0
  Fe  Fe3  1  0.241  0.752  0.752  1.0
  Li  Li4  1  0.999  0.983  0.983  1.0
  Li  Li5  1  0.751  0.267  0.267  1.0
  Li  Li6  1  0.746  0.543  0.969  1.0
  Li  Li7  1  0.004  0.281  0.707  1.0
  Li  Li8  1  0.746  0.969  0.543  1.0
  Li  Li9  1  0.004  0.707  0.281  1.0
  Li  Li10  1  0.492  0.214  0.779  1.0
  Li  Li11  1  0.492  0.779  0.214  1.0
  Li  Li12  1  0.258  0.036  0.471  1.0
  Li  Li13  1  0.258  0.471  0.036  1.0
  O  O14  1  0.375  0.479  0.771  1.0
  O  O15  1  0.375  0.771  0.479  1.0
  O  O16  1  0.626  0.526  0.229  1.0
  O  O17  1  0.626  0.229  0.526  1.0
  O  O18  1  0.124  0.021  0.724  1.0
  O  O19  1  0.123  0.724  0.021  1.0
[/CIF]
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The crystal structure described by Li5FeO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F tetrahedra. Fe(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-38°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-41°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with four equivalent O(2)Li5Fe octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 7-41°. is represented by the CIF card [CIF]
data_Li5FeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.743
_cell_length_b   6.800
_cell_length_c   6.800
_cell_angle_alpha   90.186
_cell_angle_beta   101.344
_cell_angle_gamma   101.344
_symmetry_Int_Tables_number   1
_cell_volume   210.624
_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  0.875  0.269  0.981  1.0
  F  F1  1  0.875  0.981  0.269  1.0
  Fe  Fe2  1  0.509  0.498  0.498  1.0
  Fe  Fe3  1  0.241  0.752  0.752  1.0
  Li  Li4  1  0.999  0.983  0.983  1.0
  Li  Li5  1  0.751  0.267  0.267  1.0
  Li  Li6  1  0.746  0.543  0.969  1.0
  Li  Li7  1  0.004  0.281  0.707  1.0
  Li  Li8  1  0.746  0.969  0.543  1.0
  Li  Li9  1  0.004  0.707  0.281  1.0
  Li  Li10  1  0.492  0.214  0.779  1.0
  Li  Li11  1  0.492  0.779  0.214  1.0
  Li  Li12  1  0.258  0.036  0.471  1.0
  Li  Li13  1  0.258  0.471  0.036  1.0
  O  O14  1  0.375  0.479  0.771  1.0
  O  O15  1  0.375  0.771  0.479  1.0
  O  O16  1  0.626  0.526  0.229  1.0
  O  O17  1  0.626  0.229  0.526  1.0
  O  O18  1  0.124  0.021  0.724  1.0
  O  O19  1  0.123  0.724  0.021  1.0
[/CIF]
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