The compound described by LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O5 square pyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Fe(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.606
_cell_length_b   5.256
_cell_length_c   7.524
_cell_angle_alpha   89.620
_cell_angle_beta   76.942
_cell_angle_gamma   76.190
_symmetry_Int_Tables_number   1
_cell_volume   172.119
_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
  Fe  Fe0  1  0.954  0.235  0.396  1.0
  Fe  Fe1  1  0.046  0.765  0.604  1.0
  Li  Li2  1  0.726  0.285  0.014  1.0
  Li  Li3  1  0.274  0.715  0.986  1.0
  O  O4  1  0.166  0.377  0.619  1.0
  O  O5  1  0.834  0.623  0.381  1.0
  O  O6  1  0.312  0.912  0.377  1.0
  O  O7  1  0.688  0.088  0.623  1.0
  O  O8  1  0.641  0.657  0.087  1.0
  O  O9  1  0.359  0.343  0.913  1.0
  O  O10  1  0.203  0.958  0.794  1.0
  O  O11  1  0.797  0.042  0.206  1.0
  P  P12  1  0.354  0.193  0.740  1.0
  P  P13  1  0.646  0.807  0.260  1.0
[/CIF]
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The compound described by LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. Fe(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O5 square pyramids. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with five equivalent Fe(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.606
_cell_length_b   5.256
_cell_length_c   7.524
_cell_angle_alpha   89.620
_cell_angle_beta   76.942
_cell_angle_gamma   76.190
_symmetry_Int_Tables_number   1
_cell_volume   172.119
_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
  Fe  Fe0  1  0.954  0.235  0.396  1.0
  Fe  Fe1  1  0.046  0.765  0.604  1.0
  Li  Li2  1  0.726  0.285  0.014  1.0
  Li  Li3  1  0.274  0.715  0.986  1.0
  O  O4  1  0.166  0.377  0.619  1.0
  O  O5  1  0.834  0.623  0.381  1.0
  O  O6  1  0.312  0.912  0.377  1.0
  O  O7  1  0.688  0.088  0.623  1.0
  O  O8  1  0.641  0.657  0.087  1.0
  O  O9  1  0.359  0.343  0.913  1.0
  O  O10  1  0.203  0.958  0.794  1.0
  O  O11  1  0.797  0.042  0.206  1.0
  P  P12  1  0.354  0.193  0.740  1.0
  P  P13  1  0.646  0.807  0.260  1.0
[/CIF]
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