The material structure described by Li5Fe4P4O16F crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(4) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and one F(1) atom. P(1) is bonded in a tetrahedral 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 in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent Li(2) and one P(1) atom. F(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li5Fe4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.306
_cell_length_b   8.306
_cell_length_c   8.306
_cell_angle_alpha   95.939
_cell_angle_beta   95.939
_cell_angle_gamma   142.472
_symmetry_Int_Tables_number   1
_cell_volume   330.554
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.115  0.444  0.448  1.0
  Li  Li2  1  0.333  0.885  0.329  1.0
  Li  Li3  1  0.556  0.004  0.671  1.0
  Li  Li4  1  0.996  0.667  0.552  1.0
  Fe  Fe5  1  0.848  0.127  0.042  1.0
  Fe  Fe6  1  0.873  0.915  0.721  1.0
  Fe  Fe7  1  0.195  0.152  0.279  1.0
  Fe  Fe8  1  0.085  0.805  0.958  1.0
  P  P9  1  0.627  0.789  0.348  1.0
  P  P10  1  0.721  0.373  0.162  1.0
  P  P11  1  0.211  0.559  0.838  1.0
  P  P12  1  0.441  0.279  0.652  1.0
  O  O13  1  0.384  0.505  0.204  1.0
  O  O14  1  0.846  0.037  0.271  1.0
  O  O15  1  0.206  0.675  0.991  1.0
  O  O16  1  0.325  0.317  0.531  1.0
  O  O17  1  0.508  0.832  0.443  1.0
  O  O18  1  0.935  0.492  0.324  1.0
  O  O19  1  0.820  0.616  0.121  1.0
  O  O20  1  0.426  0.154  0.192  1.0
  O  O21  1  0.963  0.234  0.808  1.0
  O  O22  1  0.495  0.699  0.879  1.0
  O  O23  1  0.168  0.611  0.676  1.0
  O  O24  1  0.389  0.065  0.557  1.0
  O  O25  1  0.785  0.794  0.469  1.0
  O  O26  1  0.683  0.215  0.009  1.0
  O  O27  1  0.766  0.574  0.729  1.0
  O  O28  1  0.301  0.180  0.796  1.0
  F  F29  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Li5Fe4P4O16F crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(4) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and one F(1) atom. P(1) is bonded in a tetrahedral 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 in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent Li(2) and one P(1) atom. F(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li5Fe4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.306
_cell_length_b   8.306
_cell_length_c   8.306
_cell_angle_alpha   95.939
_cell_angle_beta   95.939
_cell_angle_gamma   142.472
_symmetry_Int_Tables_number   1
_cell_volume   330.554
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.115  0.444  0.448  1.0
  Li  Li2  1  0.333  0.885  0.329  1.0
  Li  Li3  1  0.556  0.004  0.671  1.0
  Li  Li4  1  0.996  0.667  0.552  1.0
  Fe  Fe5  1  0.848  0.127  0.042  1.0
  Fe  Fe6  1  0.873  0.915  0.721  1.0
  Fe  Fe7  1  0.195  0.152  0.279  1.0
  Fe  Fe8  1  0.085  0.805  0.958  1.0
  P  P9  1  0.627  0.789  0.348  1.0
  P  P10  1  0.721  0.373  0.162  1.0
  P  P11  1  0.211  0.559  0.838  1.0
  P  P12  1  0.441  0.279  0.652  1.0
  O  O13  1  0.384  0.505  0.204  1.0
  O  O14  1  0.846  0.037  0.271  1.0
  O  O15  1  0.206  0.675  0.991  1.0
  O  O16  1  0.325  0.317  0.531  1.0
  O  O17  1  0.508  0.832  0.443  1.0
  O  O18  1  0.935  0.492  0.324  1.0
  O  O19  1  0.820  0.616  0.121  1.0
  O  O20  1  0.426  0.154  0.192  1.0
  O  O21  1  0.963  0.234  0.808  1.0
  O  O22  1  0.495  0.699  0.879  1.0
  O  O23  1  0.168  0.611  0.676  1.0
  O  O24  1  0.389  0.065  0.557  1.0
  O  O25  1  0.785  0.794  0.469  1.0
  O  O26  1  0.683  0.215  0.009  1.0
  O  O27  1  0.766  0.574  0.729  1.0
  O  O28  1  0.301  0.180  0.796  1.0
  F  F29  1  0.000  0.000  0.000  1.0
[/CIF]
.