The material structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent Fe(1)OF5 octahedra and corners with six equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.222
_cell_length_c   13.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   324.208
_cell_formula_units_Z   3
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  0.311  0.643  0.005  1.0
  Li  Li1  1  0.357  0.668  0.338  1.0
  Li  Li2  1  0.332  0.689  0.671  1.0
  Fe  Fe3  1  0.650  0.313  0.829  1.0
  Fe  Fe4  1  0.687  0.336  0.162  1.0
  Fe  Fe5  1  0.664  0.350  0.495  1.0
  Fe  Fe6  1  0.002  0.019  0.162  1.0
  Fe  Fe7  1  0.981  0.983  0.495  1.0
  Fe  Fe8  1  0.017  0.998  0.829  1.0
  O  O9  1  0.332  0.017  0.760  1.0
  O  O10  1  0.684  0.668  0.426  1.0
  O  O11  1  0.983  0.316  0.093  1.0
  F  F12  1  0.345  0.310  0.244  1.0
  F  F13  1  0.334  0.319  0.912  1.0
  F  F14  1  0.319  0.301  0.576  1.0
  F  F15  1  0.333  0.014  0.424  1.0
  F  F16  1  0.334  0.017  0.089  1.0
  F  F17  1  0.699  0.019  0.909  1.0
  F  F18  1  0.690  0.035  0.577  1.0
  F  F19  1  0.681  0.015  0.246  1.0
  F  F20  1  0.681  0.667  0.091  1.0
  F  F21  1  0.683  0.666  0.756  1.0
  F  F22  1  0.986  0.319  0.757  1.0
  F  F23  1  0.983  0.317  0.423  1.0
  F  F24  1  0.965  0.655  0.910  1.0
  F  F25  1  0.981  0.681  0.242  1.0
  F  F26  1  0.985  0.666  0.579  1.0
[/CIF]
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The material structure described by LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the trigonal P3_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with six equivalent Fe(1)OF5 octahedra and corners with six equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the second Fe site, Fe(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form FeOF5 octahedra that share corners with six equivalent Li(1)OF5 octahedra and edges with three equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFe2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   5.222
_cell_length_c   13.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   324.208
_cell_formula_units_Z   3
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  0.311  0.643  0.005  1.0
  Li  Li1  1  0.357  0.668  0.338  1.0
  Li  Li2  1  0.332  0.689  0.671  1.0
  Fe  Fe3  1  0.650  0.313  0.829  1.0
  Fe  Fe4  1  0.687  0.336  0.162  1.0
  Fe  Fe5  1  0.664  0.350  0.495  1.0
  Fe  Fe6  1  0.002  0.019  0.162  1.0
  Fe  Fe7  1  0.981  0.983  0.495  1.0
  Fe  Fe8  1  0.017  0.998  0.829  1.0
  O  O9  1  0.332  0.017  0.760  1.0
  O  O10  1  0.684  0.668  0.426  1.0
  O  O11  1  0.983  0.316  0.093  1.0
  F  F12  1  0.345  0.310  0.244  1.0
  F  F13  1  0.334  0.319  0.912  1.0
  F  F14  1  0.319  0.301  0.576  1.0
  F  F15  1  0.333  0.014  0.424  1.0
  F  F16  1  0.334  0.017  0.089  1.0
  F  F17  1  0.699  0.019  0.909  1.0
  F  F18  1  0.690  0.035  0.577  1.0
  F  F19  1  0.681  0.015  0.246  1.0
  F  F20  1  0.681  0.667  0.091  1.0
  F  F21  1  0.683  0.666  0.756  1.0
  F  F22  1  0.986  0.319  0.757  1.0
  F  F23  1  0.983  0.317  0.423  1.0
  F  F24  1  0.965  0.655  0.910  1.0
  F  F25  1  0.981  0.681  0.242  1.0
  F  F26  1  0.985  0.666  0.579  1.0
[/CIF]
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