The material described by Li5Mn4P4O16F 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. Mn(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), 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 4-coordinate geometry to one Li(1), two equivalent Mn(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 Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mn(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 rectangular see-saw-like geometry to four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li5Mn4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.321
_cell_length_b   8.321
_cell_length_c   8.321
_cell_angle_alpha   95.777
_cell_angle_beta   95.777
_cell_angle_gamma   143.004
_symmetry_Int_Tables_number   1
_cell_volume   328.793
_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  0.455  1.0
  Li  Li2  1  0.340  0.885  0.329  1.0
  Li  Li3  1  0.556  0.011  0.671  1.0
  Li  Li4  1  0.989  0.660  0.545  1.0
  Mn  Mn5  1  0.883  0.167  0.048  1.0
  Mn  Mn6  1  0.833  0.881  0.716  1.0
  Mn  Mn7  1  0.165  0.117  0.284  1.0
  Mn  Mn8  1  0.119  0.835  0.952  1.0
  P  P9  1  0.620  0.785  0.345  1.0
  P  P10  1  0.725  0.380  0.165  1.0
  P  P11  1  0.215  0.560  0.835  1.0
  P  P12  1  0.440  0.275  0.655  1.0
  O  O13  1  0.372  0.501  0.200  1.0
  O  O14  1  0.837  0.042  0.273  1.0
  O  O15  1  0.207  0.664  0.995  1.0
  O  O16  1  0.336  0.331  0.543  1.0
  O  O17  1  0.504  0.823  0.449  1.0
  O  O18  1  0.945  0.496  0.320  1.0
  O  O19  1  0.828  0.628  0.129  1.0
  O  O20  1  0.435  0.163  0.204  1.0
  O  O21  1  0.958  0.231  0.796  1.0
  O  O22  1  0.499  0.699  0.871  1.0
  O  O23  1  0.177  0.626  0.680  1.0
  O  O24  1  0.374  0.055  0.551  1.0
  O  O25  1  0.788  0.793  0.457  1.0
  O  O26  1  0.669  0.212  0.005  1.0
  O  O27  1  0.769  0.565  0.727  1.0
  O  O28  1  0.301  0.172  0.800  1.0
  F  F29  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Li5Mn4P4O16F 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. Mn(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), 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 4-coordinate geometry to one Li(1), two equivalent Mn(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 Mn(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mn(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 rectangular see-saw-like geometry to four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li5Mn4P4O16F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.321
_cell_length_b   8.321
_cell_length_c   8.321
_cell_angle_alpha   95.777
_cell_angle_beta   95.777
_cell_angle_gamma   143.004
_symmetry_Int_Tables_number   1
_cell_volume   328.793
_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  0.455  1.0
  Li  Li2  1  0.340  0.885  0.329  1.0
  Li  Li3  1  0.556  0.011  0.671  1.0
  Li  Li4  1  0.989  0.660  0.545  1.0
  Mn  Mn5  1  0.883  0.167  0.048  1.0
  Mn  Mn6  1  0.833  0.881  0.716  1.0
  Mn  Mn7  1  0.165  0.117  0.284  1.0
  Mn  Mn8  1  0.119  0.835  0.952  1.0
  P  P9  1  0.620  0.785  0.345  1.0
  P  P10  1  0.725  0.380  0.165  1.0
  P  P11  1  0.215  0.560  0.835  1.0
  P  P12  1  0.440  0.275  0.655  1.0
  O  O13  1  0.372  0.501  0.200  1.0
  O  O14  1  0.837  0.042  0.273  1.0
  O  O15  1  0.207  0.664  0.995  1.0
  O  O16  1  0.336  0.331  0.543  1.0
  O  O17  1  0.504  0.823  0.449  1.0
  O  O18  1  0.945  0.496  0.320  1.0
  O  O19  1  0.828  0.628  0.129  1.0
  O  O20  1  0.435  0.163  0.204  1.0
  O  O21  1  0.958  0.231  0.796  1.0
  O  O22  1  0.499  0.699  0.871  1.0
  O  O23  1  0.177  0.626  0.680  1.0
  O  O24  1  0.374  0.055  0.551  1.0
  O  O25  1  0.788  0.793  0.457  1.0
  O  O26  1  0.669  0.212  0.005  1.0
  O  O27  1  0.769  0.565  0.727  1.0
  O  O28  1  0.301  0.172  0.800  1.0
  F  F29  1  0.000  0.000  0.000  1.0
[/CIF]
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