The material described by LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. 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 two equivalent Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), 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   5.311
_cell_length_b   5.434
_cell_length_c   7.215
_cell_angle_alpha   111.684
_cell_angle_beta   109.901
_cell_angle_gamma   102.421
_symmetry_Int_Tables_number   1
_cell_volume   167.532
_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
  Li  Li0  1  0.028  0.330  0.743  1.0
  Li  Li1  1  0.972  0.670  0.257  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.579  0.903  0.255  1.0
  P  P5  1  0.421  0.097  0.745  1.0
  O  O6  1  0.240  0.788  0.118  1.0
  O  O7  1  0.760  0.212  0.882  1.0
  O  O8  1  0.666  0.725  0.373  1.0
  O  O9  1  0.334  0.275  0.627  1.0
  O  O10  1  0.703  0.226  0.430  1.0
  O  O11  1  0.297  0.774  0.570  1.0
  O  O12  1  0.277  0.143  0.903  1.0
  O  O13  1  0.723  0.857  0.097  1.0
[/CIF]
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The material described by LiFePO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. 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 two equivalent Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), 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   5.311
_cell_length_b   5.434
_cell_length_c   7.215
_cell_angle_alpha   111.684
_cell_angle_beta   109.901
_cell_angle_gamma   102.421
_symmetry_Int_Tables_number   1
_cell_volume   167.532
_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
  Li  Li0  1  0.028  0.330  0.743  1.0
  Li  Li1  1  0.972  0.670  0.257  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.579  0.903  0.255  1.0
  P  P5  1  0.421  0.097  0.745  1.0
  O  O6  1  0.240  0.788  0.118  1.0
  O  O7  1  0.760  0.212  0.882  1.0
  O  O8  1  0.666  0.725  0.373  1.0
  O  O9  1  0.334  0.275  0.627  1.0
  O  O10  1  0.703  0.226  0.430  1.0
  O  O11  1  0.297  0.774  0.570  1.0
  O  O12  1  0.277  0.143  0.903  1.0
  O  O13  1  0.723  0.857  0.097  1.0
[/CIF]
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