The compound described by LiFePO4 crystallizes in the hexagonal P6_222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Fe(1) is bonded to four equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.261
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.974
_symmetry_Int_Tables_number   1
_cell_volume   317.717
_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
  Fe  Fe0  1  1.000  0.500  0.667  1.0
  Fe  Fe1  1  0.500  0.500  0.333  1.0
  Fe  Fe2  1  0.500  1.000  0.000  1.0
  Li  Li3  1  0.000  1.000  0.167  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  -0.000  1.000  0.833  1.0
  O  O6  1  0.183  0.778  0.101  1.0
  O  O7  1  0.222  0.817  0.565  1.0
  O  O8  1  0.183  0.405  0.232  1.0
  O  O9  1  0.222  0.405  0.768  1.0
  O  O10  1  0.595  0.778  0.899  1.0
  O  O11  1  0.595  0.817  0.435  1.0
  O  O12  1  0.405  0.183  0.435  1.0
  O  O13  1  0.405  0.222  0.899  1.0
  O  O14  1  0.817  0.595  0.232  1.0
  O  O15  1  0.778  0.595  0.768  1.0
  O  O16  1  0.817  0.222  0.101  1.0
  O  O17  1  0.778  0.183  0.565  1.0
  P  P18  1  1.000  0.500  0.167  1.0
  P  P19  1  0.500  0.500  0.833  1.0
  P  P20  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by LiFePO4 crystallizes in the hexagonal P6_222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Fe(1) is bonded to four equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.261
_cell_length_c   13.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.974
_symmetry_Int_Tables_number   1
_cell_volume   317.717
_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
  Fe  Fe0  1  1.000  0.500  0.667  1.0
  Fe  Fe1  1  0.500  0.500  0.333  1.0
  Fe  Fe2  1  0.500  1.000  0.000  1.0
  Li  Li3  1  0.000  1.000  0.167  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  -0.000  1.000  0.833  1.0
  O  O6  1  0.183  0.778  0.101  1.0
  O  O7  1  0.222  0.817  0.565  1.0
  O  O8  1  0.183  0.405  0.232  1.0
  O  O9  1  0.222  0.405  0.768  1.0
  O  O10  1  0.595  0.778  0.899  1.0
  O  O11  1  0.595  0.817  0.435  1.0
  O  O12  1  0.405  0.183  0.435  1.0
  O  O13  1  0.405  0.222  0.899  1.0
  O  O14  1  0.817  0.595  0.232  1.0
  O  O15  1  0.778  0.595  0.768  1.0
  O  O16  1  0.817  0.222  0.101  1.0
  O  O17  1  0.778  0.183  0.565  1.0
  P  P18  1  1.000  0.500  0.167  1.0
  P  P19  1  0.500  0.500  0.833  1.0
  P  P20  1  0.500  0.000  0.500  1.0
[/CIF]
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