The structure described by Li5FeO4F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent Li(5)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids, and  an edgeedge with one Li(5)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(3)O4F square pyramid, edges with two equivalent Li(3)O4F square pyramids, and edges with two equivalent Li(5)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO3F tetrahedra. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Li(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.262
_cell_length_c   8.912
_cell_angle_alpha   89.986
_cell_angle_beta   89.995
_cell_angle_gamma   112.887
_symmetry_Int_Tables_number   1
_cell_volume   225.139
_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  0.000  0.679  0.581  1.0
  F  F1  1  1.000  0.321  0.081  1.0
  Fe  Fe2  1  0.241  0.067  0.768  1.0
  Fe  Fe3  1  0.759  0.932  0.268  1.0
  Li  Li4  1  0.294  0.988  0.066  1.0
  Li  Li5  1  0.706  0.012  0.566  1.0
  Li  Li6  1  0.238  0.924  0.439  1.0
  Li  Li7  1  0.762  0.076  0.939  1.0
  Li  Li8  1  0.187  0.532  0.255  1.0
  Li  Li9  1  0.813  0.468  0.754  1.0
  Li  Li10  1  0.190  0.418  0.545  1.0
  Li  Li11  1  0.810  0.582  0.045  1.0
  Li  Li12  1  0.300  0.528  0.957  1.0
  Li  Li13  1  0.700  0.472  0.457  1.0
  O  O14  1  0.095  0.768  0.889  1.0
  O  O15  1  0.905  0.232  0.389  1.0
  O  O16  1  0.056  0.840  0.239  1.0
  O  O17  1  0.944  0.160  0.739  1.0
  O  O18  1  0.496  0.717  0.409  1.0
  O  O19  1  0.504  0.283  0.909  1.0
  O  O20  1  0.562  0.791  0.097  1.0
  O  O21  1  0.438  0.209  0.597  1.0
[/CIF]
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The structure described by Li5FeO4F crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent Li(5)O3F tetrahedra, edges with two equivalent Li(4)O4F square pyramids, and  an edgeedge with one Li(5)O3F tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one Li(3)O4F square pyramid, edges with two equivalent Li(3)O4F square pyramids, and edges with two equivalent Li(5)O3F tetrahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO3F tetrahedra. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one Li(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.211
_cell_length_b   5.262
_cell_length_c   8.912
_cell_angle_alpha   89.986
_cell_angle_beta   89.995
_cell_angle_gamma   112.887
_symmetry_Int_Tables_number   1
_cell_volume   225.139
_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  0.000  0.679  0.581  1.0
  F  F1  1  1.000  0.321  0.081  1.0
  Fe  Fe2  1  0.241  0.067  0.768  1.0
  Fe  Fe3  1  0.759  0.932  0.268  1.0
  Li  Li4  1  0.294  0.988  0.066  1.0
  Li  Li5  1  0.706  0.012  0.566  1.0
  Li  Li6  1  0.238  0.924  0.439  1.0
  Li  Li7  1  0.762  0.076  0.939  1.0
  Li  Li8  1  0.187  0.532  0.255  1.0
  Li  Li9  1  0.813  0.468  0.754  1.0
  Li  Li10  1  0.190  0.418  0.545  1.0
  Li  Li11  1  0.810  0.582  0.045  1.0
  Li  Li12  1  0.300  0.528  0.957  1.0
  Li  Li13  1  0.700  0.472  0.457  1.0
  O  O14  1  0.095  0.768  0.889  1.0
  O  O15  1  0.905  0.232  0.389  1.0
  O  O16  1  0.056  0.840  0.239  1.0
  O  O17  1  0.944  0.160  0.739  1.0
  O  O18  1  0.496  0.717  0.409  1.0
  O  O19  1  0.504  0.283  0.909  1.0
  O  O20  1  0.562  0.791  0.097  1.0
  O  O21  1  0.438  0.209  0.597  1.0
[/CIF]
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