The structure described by LiFePO4 crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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(1), two equivalent Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   8.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.938
_cell_formula_units_Z   4
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  1.000  0.224  0.000  1.0
  Li  Li1  1  0.000  0.776  0.500  1.0
  Li  Li2  1  0.224  0.000  0.250  1.0
  Li  Li3  1  0.776  1.000  0.750  1.0
  Fe  Fe4  1  0.500  0.237  1.000  1.0
  Fe  Fe5  1  0.500  0.763  0.500  1.0
  Fe  Fe6  1  0.237  0.500  0.250  1.0
  Fe  Fe7  1  0.763  0.500  0.750  1.0
  P  P8  1  0.251  0.251  0.625  1.0
  P  P9  1  0.251  0.749  0.875  1.0
  P  P10  1  0.749  0.251  0.375  1.0
  P  P11  1  0.749  0.749  0.125  1.0
  O  O12  1  0.969  0.251  0.264  1.0
  O  O13  1  0.969  0.749  0.236  1.0
  O  O14  1  0.251  0.969  0.986  1.0
  O  O15  1  0.251  0.031  0.514  1.0
  O  O16  1  0.749  0.969  0.014  1.0
  O  O17  1  0.749  0.031  0.486  1.0
  O  O18  1  0.031  0.251  0.736  1.0
  O  O19  1  0.031  0.749  0.764  1.0
  O  O20  1  0.253  0.475  0.513  1.0
  O  O21  1  0.253  0.525  0.987  1.0
  O  O22  1  0.525  0.253  0.263  1.0
  O  O23  1  0.525  0.747  0.237  1.0
  O  O24  1  0.475  0.253  0.737  1.0
  O  O25  1  0.475  0.747  0.763  1.0
  O  O26  1  0.747  0.475  0.487  1.0
  O  O27  1  0.747  0.525  0.013  1.0
[/CIF]
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The structure described by LiFePO4 crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent 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(1), two equivalent Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.764
_cell_length_b   5.764
_cell_length_c   8.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.938
_cell_formula_units_Z   4
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  1.000  0.224  0.000  1.0
  Li  Li1  1  0.000  0.776  0.500  1.0
  Li  Li2  1  0.224  0.000  0.250  1.0
  Li  Li3  1  0.776  1.000  0.750  1.0
  Fe  Fe4  1  0.500  0.237  1.000  1.0
  Fe  Fe5  1  0.500  0.763  0.500  1.0
  Fe  Fe6  1  0.237  0.500  0.250  1.0
  Fe  Fe7  1  0.763  0.500  0.750  1.0
  P  P8  1  0.251  0.251  0.625  1.0
  P  P9  1  0.251  0.749  0.875  1.0
  P  P10  1  0.749  0.251  0.375  1.0
  P  P11  1  0.749  0.749  0.125  1.0
  O  O12  1  0.969  0.251  0.264  1.0
  O  O13  1  0.969  0.749  0.236  1.0
  O  O14  1  0.251  0.969  0.986  1.0
  O  O15  1  0.251  0.031  0.514  1.0
  O  O16  1  0.749  0.969  0.014  1.0
  O  O17  1  0.749  0.031  0.486  1.0
  O  O18  1  0.031  0.251  0.736  1.0
  O  O19  1  0.031  0.749  0.764  1.0
  O  O20  1  0.253  0.475  0.513  1.0
  O  O21  1  0.253  0.525  0.987  1.0
  O  O22  1  0.525  0.253  0.263  1.0
  O  O23  1  0.525  0.747  0.237  1.0
  O  O24  1  0.475  0.253  0.737  1.0
  O  O25  1  0.475  0.747  0.763  1.0
  O  O26  1  0.747  0.475  0.487  1.0
  O  O27  1  0.747  0.525  0.013  1.0
[/CIF]
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